[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[[(1S)-2,8,8-trimethyl-7-oxo-1-bicyclo[3.2.1]octanyl]methylsulfonyl]carbamate

C38H63NO7S — CID 167239449

IUPAC[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[[(1S)-2,8,8-trimethyl-7-oxo-1-bicyclo[3.2.1]octanyl]methylsulfonyl]carbamate
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)NS(=O)(=O)C[C@@]45C(=O)CC(CCC4C)C5(C)C)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C38H63NO7S/c1-8-26-30-20-25(40)13-16-37(30,7)29-14-17-36(6)27(11-12-28(36)32(29)33(26)42)22(2)15-18-46-34(43)39-47(44,45)21-38-23(3)9-10-24(19-31(38)41)35(38,4)5/h22-30,32-33,40,42H,8-21H2,1-7H3,(H,39,43)/t22-,23?,24?,25-,26-,27-,28+,29+,30+,32+,33-,36-,37-,38+/m1/s1
InChIKeyCCLJIMLOKGAWJF-YUEONOBASA-N
MW677.99 g/mol
LogP6.73
Rot. Bonds8

About [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[[(1S)-2,8,8-trimethyl-7-oxo-1-bicyclo[3.2.1]octanyl]methylsulfonyl]carbamate

[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[[(1S)-2,8,8-trimethyl-7-oxo-1-bicyclo[3.2.1]octanyl]methylsulfonyl]carbamate (PubChem CID 167239449) has the molecular formula C38H63NO7S and a molecular weight of 677.99 g/mol. Its IUPAC name is [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[[(1S)-2,8,8-trimethyl-7-oxo-1-bicyclo[3.2.1]octanyl]methylsulfonyl]carbamate.

Molecular Properties

Compound Name[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[[(1S)-2,8,8-trimethyl-7-oxo-1-bicyclo[3.2.1]octanyl]methylsulfonyl]carbamate
PubChem CID167239449
Molecular FormulaC38H63NO7S
Molecular Weight677.99 g/mol
Exact Mass677.43
IUPAC Name[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[[(1S)-2,8,8-trimethyl-7-oxo-1-bicyclo[3.2.1]octanyl]methylsulfonyl]carbamate
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)NS(=O)(=O)C[C@@]45C(=O)CC(CCC4C)C5(C)C)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C38H63NO7S/c1-8-26-30-20-25(40)13-16-37(30,7)29-14-17-36(6)27(11-12-28(36)32(29)33(26)42)22(2)15-18-46-34(43)39-47(44,45)21-38-23(3)9-10-24(19-31(38)41)35(38,4)5/h22-30,32-33,40,42H,8-21H2,1-7H3,(H,39,43)/t22-,23?,24?,25-,26-,27-,28+,29+,30+,32+,33-,36-,37-,38+/m1/s1
InChIKeyCCLJIMLOKGAWJF-YUEONOBASA-N
XLogP6.73
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.99
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[[(1S)-2,8,8-trimethyl-7-oxo-1-bicyclo[3.2.1]octanyl]methylsulfonyl]carbamate with MolForge

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Related Compounds

1-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-3-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]urea
CID 139208778
[(3R)-3-[(3R,6R,7R,8R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(4-fluorophenyl)sulfonylcarbamate
CID 122596489
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-pyridin-4-ylsulfonylcarbamate
CID 122592903
[(3R)-3-[(3R,6R,7R,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(2,4-dimethylpentan-3-yl)carbamate
CID 122596682
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(3,3-difluoroazetidin-1-yl)sulfonylcarbamate
CID 122592943
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(3-chlorophenyl)ethylsulfonyl]carbamate
CID 122592921
[(3R)-3-[(3R,6R,7R,8R,9S,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] carbamate
CID 122596527
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(1-methylpyrazol-4-yl)sulfonylcarbamate
CID 122592912
3-[(3R,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl sulfate
CID 140635047
3-[(3R,5S,6R,7R,10S,13R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl sulfate
CID 59766601
[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] N-(4-methylphenyl)sulfonylcarbamate
CID 146221174
[(3R)-3-[(3R,6R,7R,9S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-(2-hydroxycyclopentyl)carbamate
CID 122596698

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[[(1S)-2,8,8-trimethyl-7-oxo-1-bicyclo[3.2.1]octanyl]methylsulfonyl]carbamate?
The IUPAC name of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[[(1S)-2,8,8-trimethyl-7-oxo-1-bicyclo[3.2.1]octanyl]methylsulfonyl]carbamate (CID 167239449) is [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[[(1S)-2,8,8-trimethyl-7-oxo-1-bicyclo[3.2.1]octanyl]methylsulfonyl]carbamate.
What is the SMILES notation for [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[[(1S)-2,8,8-trimethyl-7-oxo-1-bicyclo[3.2.1]octanyl]methylsulfonyl]carbamate?
The canonical SMILES for [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[[(1S)-2,8,8-trimethyl-7-oxo-1-bicyclo[3.2.1]octanyl]methylsulfonyl]carbamate is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)NS(=O)(=O)C[C@@]45C(=O)CC(CCC4C)C5(C)C)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[[(1S)-2,8,8-trimethyl-7-oxo-1-bicyclo[3.2.1]octanyl]methylsulfonyl]carbamate?
The InChIKey is CCLJIMLOKGAWJF-YUEONOBASA-N. The full InChI is InChI=1S/C38H63NO7S/c1-8-26-30-20-25(40)13-16-37(30,7)29-14-17-36(6)27(11-12-28(36)32(29)33(26)42)22(2)15-18-46-34(43)39-47(44,45)21-38-23(3)9-10-24(19-31(38)41)35(38,4)5/h22-30,32-33,40,42H,8-21H2,1-7H3,(H,39,43)/t22-,23?,24?,25-,26-,27-,28+,29+,30+,32+,33-,36-,37-,38+/m1/s1.
What are the key properties of [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[[(1S)-2,8,8-trimethyl-7-oxo-1-bicyclo[3.2.1]octanyl]methylsulfonyl]carbamate?
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[[(1S)-2,8,8-trimethyl-7-oxo-1-bicyclo[3.2.1]octanyl]methylsulfonyl]carbamate has a molecular weight of 677.99 g/mol, XLogP of 6.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[[(1S)-2,8,8-trimethyl-7-oxo-1-bicyclo[3.2.1]octanyl]methylsulfonyl]carbamate is sourced from PubChem (CID 167239449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).