Kimyagaran

CAS 16196-70-6

Chemistry, 1 End Use API, 14 Related Intermediates

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Also known as: 16196-70-6, (2s)-2-[(1s,2s,6r,14r,15r,16r)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol, Schembl14408882, Dtxsid401106368, J-009880, (alphas)-alpha-tert-butyl-4,5alpha-epoxy-3,6-dimethoxy-alpha,17-dimethyl-6alpha,14alpha-ethanomorphinan-7alpha-methanol

Molecular Formula

C₂₇H₃₉NO₄

Molecular Weight

441.6 g/mol

InChI Key

KNDFXYGKWIQXNP-VFERFCJDSA-N

1 2D Structure

CAS 16196-70-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C27H39NO4/c1-23(2,3)24(4,29)18-15-25-10-11-27(18,31-7)22-26(25)12-13-28(5)19(25)14-16-8-9-17(30-6)21(32-22)20(16)26/h8-9,18-19,22,29H,10-15H2,1-7H3/t18-,19-,22-,24+,25-,26+,27-/m1/s1

2.1.3 InChI Key

KNDFXYGKWIQXNP-VFERFCJDSA-N

2.1.4 Canonical SMILES

CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC)O4)C)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)OC)O4)C)OC)(C(C)(C)C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 16196-70-6

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

3. Schembl14408882

4. Dtxsid401106368

5. J-009880

6. (alphas)-alpha-tert-butyl-4,5alpha-epoxy-3,6-dimethoxy-alpha,17-dimethyl-6alpha,14alpha-ethanomorphinan-7alpha-methanol

7. (alphas,5alpha,7alpha)-alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3,6-dimethoxy-alpha,17-dimethyl-6,14-ethenomorphinan-7-methanol

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₉NO₄
Molecular Weight	441.6 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	441.28790873 g/mol
Monoisotopic Mass	441.28790873 g/mol
Topological Polar Surface Area	51.2 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	797
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

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CAS Number

78715-23-8

End Use API

Buprenorphine

About the Company

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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