[(3S,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylcarbamoyloxy]propan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

C38H54F3NO8S — CID 146245188

About [(3S,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylcarbamoyloxy]propan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate

[(3S,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylcarbamoyloxy]propan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate (PubChem CID 146245188) has the molecular formula C38H54F3NO8S and a molecular weight of 741.91 g/mol. Its IUPAC name is [(3S,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylcarbamoyloxy]propan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3S,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylcarbamoyloxy]propan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
• PubChem CID: 146245188
• Molecular Formula: C38H54F3NO8S
• Molecular Weight: 741.91 g/mol
• Exact Mass: 741.35
• IUPAC Name: [(3S,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylcarbamoyloxy]propan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)COC(=O)NS(=O)(=O)c4ccc5c(c4)CCC(C)(C)O5)CC[C@@H]23)[C@@]2(C)CC[C@H](OC(=O)C(F)(F)F)C[C@@H]12
• InChI: InChI=1S/C38H54F3NO8S/c1-7-25-29-19-23(49-33(44)38(39,40)41)13-16-37(29,6)28-14-17-36(5)26(9-10-27(36)31(28)32(25)43)21(2)20-48-34(45)42-51(46,47)24-8-11-30-22(18-24)12-15-35(3,4)50-30/h8,11,18,21,23,25-29,31-32,43H,7,9-10,12-17,19-20H2,1-6H3,(H,42,45)/t21-,23+,25-,26-,27+,28+,29+,31+,32-,36-,37-/m1/s1
• InChIKey: KWCOBXSPXZQJSM-VBWIRALVSA-N
• XLogP: 7.58
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.91
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylcarbamoyloxy]propan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(3S,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylcarbamoyloxy]propan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate (CID 146245188) is [(3S,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylcarbamoyloxy]propan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(3S,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylcarbamoyloxy]propan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(3S,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylcarbamoyloxy]propan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)COC(=O)NS(=O)(=O)c4ccc5c(c4)CCC(C)(C)O5)CC[C@@H]23)[C@@]2(C)CC[C@H](OC(=O)C(F)(F)F)C[C@@H]12.

What is the InChIKey of [(3S,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylcarbamoyloxy]propan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?

The InChIKey is KWCOBXSPXZQJSM-VBWIRALVSA-N. The full InChI is InChI=1S/C38H54F3NO8S/c1-7-25-29-19-23(49-33(44)38(39,40)41)13-16-37(29,6)28-14-17-36(5)26(9-10-27(36)31(28)32(25)43)21(2)20-48-34(45)42-51(46,47)24-8-11-30-22(18-24)12-15-35(3,4)50-30/h8,11,18,21,23,25-29,31-32,43H,7,9-10,12-17,19-20H2,1-6H3,(H,42,45)/t21-,23+,25-,26-,27+,28+,29+,31+,32-,36-,37-/m1/s1.

What are the key properties of [(3S,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylcarbamoyloxy]propan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate?

[(3S,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylcarbamoyloxy]propan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 741.91 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6R,7R,8S,9S,10S,13R,14S,17R)-17-[(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonylcarbamoyloxy]propan-2-yl]-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146245188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).