[(2S)-2-[(3R,6R,7R,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]propyl] N-cyclohexylsulfonylcarbamate

C31H53NO6S — CID 122596471

About [(2S)-2-[(3R,6R,7R,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]propyl] N-cyclohexylsulfonylcarbamate

[(2S)-2-[(3R,6R,7R,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]propyl] N-cyclohexylsulfonylcarbamate (PubChem CID 122596471) has the molecular formula C31H53NO6S and a molecular weight of 567.83 g/mol. Its IUPAC name is [(2S)-2-[(3R,6R,7R,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]propyl] N-cyclohexylsulfonylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(3R,6R,7R,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]propyl] N-cyclohexylsulfonylcarbamate
• PubChem CID: 122596471
• Molecular Formula: C31H53NO6S
• Molecular Weight: 567.83 g/mol
• Exact Mass: 567.36
• IUPAC Name: [(2S)-2-[(3R,6R,7R,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]propyl] N-cyclohexylsulfonylcarbamate
• SMILES: CC[C@H]1C(O)C2[C@H](CCC3(C)[C@@H]([C@H](C)COC(=O)NS(=O)(=O)C4CCCCC4)CC[C@@H]23)C2(C)CC[C@@H](O)CC12
• InChI: InChI=1S/C31H53NO6S/c1-5-22-26-17-20(33)13-15-31(26,4)25-14-16-30(3)23(11-12-24(30)27(25)28(22)34)19(2)18-38-29(35)32-39(36,37)21-9-7-6-8-10-21/h19-28,33-34H,5-18H2,1-4H3,(H,32,35)/t19-,20-,22-,23-,24+,25+,26?,27?,28?,30?,31?/m1/s1
• InChIKey: NUCGJUMLRNRHDU-VVURFTEDSA-N
• XLogP: 5.64
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.83
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3R,6R,7R,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]propyl] N-cyclohexylsulfonylcarbamate?

The IUPAC name of [(2S)-2-[(3R,6R,7R,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]propyl] N-cyclohexylsulfonylcarbamate (CID 122596471) is [(2S)-2-[(3R,6R,7R,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]propyl] N-cyclohexylsulfonylcarbamate.

What is the SMILES notation for [(2S)-2-[(3R,6R,7R,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]propyl] N-cyclohexylsulfonylcarbamate?

The canonical SMILES for [(2S)-2-[(3R,6R,7R,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]propyl] N-cyclohexylsulfonylcarbamate is CC[C@H]1C(O)C2[C@H](CCC3(C)[C@@H]([C@H](C)COC(=O)NS(=O)(=O)C4CCCCC4)CC[C@@H]23)C2(C)CC[C@@H](O)CC12.

What is the InChIKey of [(2S)-2-[(3R,6R,7R,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]propyl] N-cyclohexylsulfonylcarbamate?

The InChIKey is NUCGJUMLRNRHDU-VVURFTEDSA-N. The full InChI is InChI=1S/C31H53NO6S/c1-5-22-26-17-20(33)13-15-31(26,4)25-14-16-30(3)23(11-12-24(30)27(25)28(22)34)19(2)18-38-29(35)32-39(36,37)21-9-7-6-8-10-21/h19-28,33-34H,5-18H2,1-4H3,(H,32,35)/t19-,20-,22-,23-,24+,25+,26?,27?,28?,30?,31?/m1/s1.

What are the key properties of [(2S)-2-[(3R,6R,7R,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]propyl] N-cyclohexylsulfonylcarbamate?

[(2S)-2-[(3R,6R,7R,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]propyl] N-cyclohexylsulfonylcarbamate has a molecular weight of 567.83 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(3R,6R,7R,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]propyl] N-cyclohexylsulfonylcarbamate is sourced from PubChem (CID 122596471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).