[(2S)-2-[(3R,6R,7R,8S)-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-[4-(4-tert-butylphenyl)phenyl]sulfonylcarbamate

C41H59NO6S — CID 145165130

About [(2S)-2-[(3R,6R,7R,8S)-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-[4-(4-tert-butylphenyl)phenyl]sulfonylcarbamate

[(2S)-2-[(3R,6R,7R,8S)-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-[4-(4-tert-butylphenyl)phenyl]sulfonylcarbamate (PubChem CID 145165130) has the molecular formula C41H59NO6S and a molecular weight of 693.99 g/mol. Its IUPAC name is [(2S)-2-[(3R,6R,7R,8S)-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-[4-(4-tert-butylphenyl)phenyl]sulfonylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(3R,6R,7R,8S)-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-[4-(4-tert-butylphenyl)phenyl]sulfonylcarbamate
• PubChem CID: 145165130
• Molecular Formula: C41H59NO6S
• Molecular Weight: 693.99 g/mol
• Exact Mass: 693.41
• IUPAC Name: [(2S)-2-[(3R,6R,7R,8S)-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-[4-(4-tert-butylphenyl)phenyl]sulfonylcarbamate
• SMILES: CC[C@@H]1C2C[C@H](O)CCC2(C)C2CCC3(C)C(CCC3[C@H](C)COC(=O)NS(=O)(=O)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)[C@@H]2[C@@H]1O
• InChI: InChI=1S/C41H59NO6S/c1-8-31-35-23-29(43)19-21-41(35,7)34-20-22-40(6)32(17-18-33(40)36(34)37(31)44)25(2)24-48-38(45)42-49(46,47)30-15-11-27(12-16-30)26-9-13-28(14-10-26)39(3,4)5/h9-16,25,29,31-37,43-44H,8,17-24H2,1-7H3,(H,42,45)/t25-,29-,31-,32?,33?,34?,35?,36+,37-,40?,41?/m1/s1
• InChIKey: VDJWLDRNAJNVEB-ZFELTLQQSA-N
• XLogP: 8.33
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.99
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3R,6R,7R,8S)-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-[4-(4-tert-butylphenyl)phenyl]sulfonylcarbamate?

The IUPAC name of [(2S)-2-[(3R,6R,7R,8S)-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-[4-(4-tert-butylphenyl)phenyl]sulfonylcarbamate (CID 145165130) is [(2S)-2-[(3R,6R,7R,8S)-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-[4-(4-tert-butylphenyl)phenyl]sulfonylcarbamate.

What is the SMILES notation for [(2S)-2-[(3R,6R,7R,8S)-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-[4-(4-tert-butylphenyl)phenyl]sulfonylcarbamate?

The canonical SMILES for [(2S)-2-[(3R,6R,7R,8S)-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-[4-(4-tert-butylphenyl)phenyl]sulfonylcarbamate is CC[C@@H]1C2C[C@H](O)CCC2(C)C2CCC3(C)C(CCC3[C@H](C)COC(=O)NS(=O)(=O)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3)[C@@H]2[C@@H]1O.

What is the InChIKey of [(2S)-2-[(3R,6R,7R,8S)-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-[4-(4-tert-butylphenyl)phenyl]sulfonylcarbamate?

The InChIKey is VDJWLDRNAJNVEB-ZFELTLQQSA-N. The full InChI is InChI=1S/C41H59NO6S/c1-8-31-35-23-29(43)19-21-41(35,7)34-20-22-40(6)32(17-18-33(40)36(34)37(31)44)25(2)24-48-38(45)42-49(46,47)30-15-11-27(12-16-30)26-9-13-28(14-10-26)39(3,4)5/h9-16,25,29,31-37,43-44H,8,17-24H2,1-7H3,(H,42,45)/t25-,29-,31-,32?,33?,34?,35?,36+,37-,40?,41?/m1/s1.

What are the key properties of [(2S)-2-[(3R,6R,7R,8S)-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-[4-(4-tert-butylphenyl)phenyl]sulfonylcarbamate?

[(2S)-2-[(3R,6R,7R,8S)-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-[4-(4-tert-butylphenyl)phenyl]sulfonylcarbamate has a molecular weight of 693.99 g/mol, XLogP of 8.33, 7 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,8S)-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-[4-(4-tert-butylphenyl)phenyl]sulfonylcarbamate is sourced from PubChem (CID 145165130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).