[(3R)-3-[(3R,6R,7R,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-thiophen-2-ylethyl)carbamate

C32H51NO4S — CID 145165191

About [(3R)-3-[(3R,6R,7R,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-thiophen-2-ylethyl)carbamate

[(3R)-3-[(3R,6R,7R,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-thiophen-2-ylethyl)carbamate (PubChem CID 145165191) has the molecular formula C32H51NO4S and a molecular weight of 545.83 g/mol. Its IUPAC name is [(3R)-3-[(3R,6R,7R,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-thiophen-2-ylethyl)carbamate.

Molecular Properties

• Compound Name: [(3R)-3-[(3R,6R,7R,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-thiophen-2-ylethyl)carbamate
• PubChem CID: 145165191
• Molecular Formula: C32H51NO4S
• Molecular Weight: 545.83 g/mol
• Exact Mass: 545.35
• IUPAC Name: [(3R)-3-[(3R,6R,7R,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-thiophen-2-ylethyl)carbamate
• SMILES: CC[C@H]1C(O)C2C(CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)NCCc4cccs4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)CC12
• InChI: InChI=1S/C32H51NO4S/c1-5-23-27-19-21(34)10-14-32(27,4)26-11-15-31(3)24(8-9-25(31)28(26)29(23)35)20(2)13-17-37-30(36)33-16-12-22-7-6-18-38-22/h6-7,18,20-21,23-29,34-35H,5,8-17,19H2,1-4H3,(H,33,36)/t20-,21-,23-,24-,25+,26?,27?,28?,29?,31-,32-/m1/s1
• InChIKey: YWVASQKZTKGXGC-DRRRXQAQSA-N
• XLogP: 6.67
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.83
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(3R,6R,7R,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-thiophen-2-ylethyl)carbamate?

The IUPAC name of [(3R)-3-[(3R,6R,7R,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-thiophen-2-ylethyl)carbamate (CID 145165191) is [(3R)-3-[(3R,6R,7R,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-thiophen-2-ylethyl)carbamate.

What is the SMILES notation for [(3R)-3-[(3R,6R,7R,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-thiophen-2-ylethyl)carbamate?

The canonical SMILES for [(3R)-3-[(3R,6R,7R,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-thiophen-2-ylethyl)carbamate is CC[C@H]1C(O)C2C(CC[C@]3(C)[C@@H]([C@H](C)CCOC(=O)NCCc4cccs4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)CC12.

What is the InChIKey of [(3R)-3-[(3R,6R,7R,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-thiophen-2-ylethyl)carbamate?

The InChIKey is YWVASQKZTKGXGC-DRRRXQAQSA-N. The full InChI is InChI=1S/C32H51NO4S/c1-5-23-27-19-21(34)10-14-32(27,4)26-11-15-31(3)24(8-9-25(31)28(26)29(23)35)20(2)13-17-37-30(36)33-16-12-22-7-6-18-38-22/h6-7,18,20-21,23-29,34-35H,5,8-17,19H2,1-4H3,(H,33,36)/t20-,21-,23-,24-,25+,26?,27?,28?,29?,31-,32-/m1/s1.

What are the key properties of [(3R)-3-[(3R,6R,7R,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-thiophen-2-ylethyl)carbamate?

[(3R)-3-[(3R,6R,7R,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-thiophen-2-ylethyl)carbamate has a molecular weight of 545.83 g/mol, XLogP of 6.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[(3R,6R,7R,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-thiophen-2-ylethyl)carbamate is sourced from PubChem (CID 145165191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).