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CAS 78715-23-8

CAS 78715-23-8

Chemistry, 3 End Use API, 17 Related Intermediates

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Also known as: Des(cyclopropylmethyl)buprenorphine, 78715-23-8, 7e53b4o073, N-desalkylbuprenorphine, (1s,2s,6r,14r,15r,16r)-16-[(2s)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol, Unii-7e53b4o073

Molecular Formula

C₂₅H₃₅NO₄

Molecular Weight

413.5 g/mol

InChI Key

YOYLLRBMGQRFTN-IOMBULRVSA-N

FDA UNII

7E53B4O073

1 2D Structure

CAS 78715-23-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2S,6R,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

2.1.2 InChI

InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1

2.1.3 InChI Key

YOYLLRBMGQRFTN-IOMBULRVSA-N

2.1.4 Canonical SMILES

CC(C)(C)C(C)(C1CC23CCC1(C4C25CCNC3CC6=C5C(=C(C=C6)O)O4)OC)O

2.1.5 Isomeric SMILES

C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN[C@@H]3CC6=C5C(=C(C=C6)O)O4)OC)(C(C)(C)C)O

2.2 Other Identifiers

2.2.1 UNII

7E53B4O073

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Des(cyclopropylmethyl)buprenorphine

2. N-desalkylbuprenorphine

2.3.2 Depositor-Supplied Synonyms

1. Des(cyclopropylmethyl)buprenorphine

2. 78715-23-8

3. 7e53b4o073

4. N-desalkylbuprenorphine

5. (1s,2s,6r,14r,15r,16r)-16-[(2s)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol

6. Unii-7e53b4o073

7. Chembl1743323

8. Schembl14408877

9. Dtxsid60891436

10. Chebi:172315

11. Zinc6031944

12. 6,14-ethenomorphinan-7-methanol, Alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-alpha-methyl-, (alphas,5alpha,7alpha)-

13. Q63396332

14. 6,14-ethenomorphinan-3-ol, 4,5-epoxy-18,19-dihydro-18-[(1s)-1-hydroxy-1,2,2-trimethylpropyl]-6-methoxy-, (5alpha,6beta,14beta,18r)-

15. 6,14-ethenomorphinan-7-methanol, Alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-alpha-methyl-, (alphas,5alpha,7alpha)- (9ci)

16. 6,14-ethenomorphinan-7-methanol, Alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-alpha-methyl-, [5alpha,7alpha(s)]-

17. Norbuprenorphine Solution, 1.0 Mg/ml In Methanol, Ampule Of 1 Ml, Certified Reference Material

2.4 Create Date

2005-06-01

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₃₅NO₄
Molecular Weight	413.5 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	413.25660860 g/mol
Monoisotopic Mass	413.25660860 g/mol
Topological Polar Surface Area	71 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	752
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

Norbuprenorphine has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1S,2S,6R,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]oxy]oxane-2-carboxylic acid.

Norbuprenorphine is a known human metabolite of Buprenorphine.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560

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Temad Co

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Buprenorphine Hydrochloride

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CAS Number

78715-23-8

Intermediate Name

Norbuprenorphine

About the Company

Established in 1997, Temad Co. is one of the largest producers of APIs in Iran & an innovative manufactur...

Established in 1997, Temad Co. is one of the largest producers of APIs in Iran & an innovative manufacturer of narcotic and non-narcotic products of world-class quality in the Middle East. Apart from complying with Iranian GMP regulations, Temad has acquired the national & international standards of API manufacturing such as ISO 9001/14001/17025/45001 and OHSAS 18001. It currently manufactures more than 115 pharmaceutical products, including narcotics and non-narcotics, in accordance with GMP and WHO standards and regulations. Temad exports its products to 45 countries worldwide.

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Parand Darou Pharma

Parand Darou is a knowledge-based company, focused on the production of Narcotic APIs.

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Iran

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CAS Number

78715-23-8

Intermediate Name

Norbuprenorphine

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Parand Daro Pharmaceutical Company is a knowledge-based company that commenced operations in 2015, focusi...

Parand Daro Pharmaceutical Company is a knowledge-based company that commenced operations in 2015, focusing on the production of narcotic medicinal substances. Parand Daro holds the distinction of being the second private sector company in Iran to obtain a license from the Food and Drug Organization to manufacture narcotic products. Leveraging opioid raw materials, Parand Daro has successfully produced potent medicinal substances, including codeine phosphate, noscapine, thebaine, papaverine and oxycodone. Apart from catering to domestic demand, Parand Daro has also expanded its reach by exporting its products to global markets.

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CAS Number

78715-23-8

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Norbuprenorphine

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Established in 1995, Kimyagaran Emrooz Chemical Industries Co. is recognized as one of the major leading ...

Established in 1995, Kimyagaran Emrooz Chemical Industries Co. is recognized as one of the major leading production enterprises in the ethoxylation and propoxylation industry for manufacturing a wide variety of chemicals and pharmaceuticals in the Middle East. The company started out its journey by producing pharmaceutical polyethylene glycols (PEGs). It is currently the leading manufacturer of a wide variety of ethoxylated and propoxylated products that are consumed in 17 different industrial branches. The firm places a lot of emphasis on focuses a lot on research and development. The company currently boasts of over 3,000 customers.

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