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CAS 78715-23-8

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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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