[(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]propyl] N-(4-ethoxyphenyl)sulfonylcarbamate

C31H47NO7S — CID 140899719

About [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]propyl] N-(4-ethoxyphenyl)sulfonylcarbamate

[(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]propyl] N-(4-ethoxyphenyl)sulfonylcarbamate (PubChem CID 140899719) has the molecular formula C31H47NO7S and a molecular weight of 577.78 g/mol. Its IUPAC name is [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]propyl] N-(4-ethoxyphenyl)sulfonylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]propyl] N-(4-ethoxyphenyl)sulfonylcarbamate
• PubChem CID: 140899719
• Molecular Formula: C31H47NO7S
• Molecular Weight: 577.78 g/mol
• Exact Mass: 577.31
• IUPAC Name: [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]propyl] N-(4-ethoxyphenyl)sulfonylcarbamate
• SMILES: CCOc1ccc(S(=O)(=O)NC(=O)OC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
• InChI: InChI=1S/C31H47NO7S/c1-5-38-22-6-8-23(9-7-22)40(36,37)32-29(35)39-18-19(2)24-10-11-25-28-26(13-15-31(24,25)4)30(3)14-12-21(33)16-20(30)17-27(28)34/h6-9,19-21,24-28,33-34H,5,10-18H2,1-4H3,(H,32,35)/t19-,20+,21-,24-,25+,26+,27-,28+,30+,31-/m1/s1
• InChIKey: QVGFCKQLLAGTBS-CQOLLPFZSA-N
• XLogP: 5.13
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.78
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]propyl] N-(4-ethoxyphenyl)sulfonylcarbamate?

The IUPAC name of [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]propyl] N-(4-ethoxyphenyl)sulfonylcarbamate (CID 140899719) is [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]propyl] N-(4-ethoxyphenyl)sulfonylcarbamate.

What is the SMILES notation for [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]propyl] N-(4-ethoxyphenyl)sulfonylcarbamate?

The canonical SMILES for [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]propyl] N-(4-ethoxyphenyl)sulfonylcarbamate is CCOc1ccc(S(=O)(=O)NC(=O)OC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.

What is the InChIKey of [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]propyl] N-(4-ethoxyphenyl)sulfonylcarbamate?

The InChIKey is QVGFCKQLLAGTBS-CQOLLPFZSA-N. The full InChI is InChI=1S/C31H47NO7S/c1-5-38-22-6-8-23(9-7-22)40(36,37)32-29(35)39-18-19(2)24-10-11-25-28-26(13-15-31(24,25)4)30(3)14-12-21(33)16-20(30)17-27(28)34/h6-9,19-21,24-28,33-34H,5,10-18H2,1-4H3,(H,32,35)/t19-,20+,21-,24-,25+,26+,27-,28+,30+,31-/m1/s1.

What are the key properties of [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]propyl] N-(4-ethoxyphenyl)sulfonylcarbamate?

[(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]propyl] N-(4-ethoxyphenyl)sulfonylcarbamate has a molecular weight of 577.78 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-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]propyl] N-(4-ethoxyphenyl)sulfonylcarbamate is sourced from PubChem (CID 140899719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).