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CAS 78715-23-8

CAS 78715-23-8

Chemistry, 3 End Use API, 18 Related Intermediates

Manufacturers/Suppliers

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3 Suppliers

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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Cyclopropyl Methyl Bromide

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CAS Number

7051-34-5

End Use API

Buprenorphine

About the Company

Innovassynth Technologies (I) Ltd. formerly known as Chemicals Division of Indian Organic Chemicals Ltd. ...

Innovassynth Technologies (I) Ltd. formerly known as Chemicals Division of Indian Organic Chemicals Ltd. came in to existence since 1st August 2002. It is a part of the well-known business group involved in activities like polyester fiber, polymers, pre-forms, and computer software among others. The company is catering to the needs of customers in the area of 'knowledge based R & D services' for the last 5 years, which include: Contract R & D, Custom Synthesis and Contract Manufacture In a very short period the company has established its name as a reliable partner in above area of activities and has joined hands with many prestigious companies in the field. The company has identified NUCLEOSIDES as a niche area and earned reputation as a supplier of various protected Nucleosides and a partner for Process research. The company is involved in business with well-known companies in various fields like pharmaceuticals, perfumes, agro chemicals, and fine and specialty chemicals. With two sites at its disposal, one already active at Khopoli near Mumbai and the other in the development stage at Chennai. It has already set up a cGMP Pilot Plant Facility where 10-15 Kg batch size is possible. It is going for US FDA approval in near future.

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