(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C37H56F2O4S — CID 131981458

IUPAC(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(CC4(O)CCC(F)(F)CC4)S(=O)(=O)c4ccccc4)CC[C@@H]32)C1
InChIInChI=1S/C37H56F2O4S/c1-5-35(40)18-17-33(3)26(23-35)11-12-28-30-14-13-29(34(30,4)16-15-31(28)33)25(2)32(44(42,43)27-9-7-6-8-10-27)24-36(41)19-21-37(38,39)22-20-36/h6-10,25-26,28-32,40-41H,5,11-24H2,1-4H3/t25-,26-,28-,29+,30-,31-,32?,33-,34+,35-/m0/s1
InChIKeyAVZRBNOXRBHKKI-MQPNDJRLSA-N
MW634.91 g/mol
LogP8.60
Rot. Bonds7

About (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 131981458) has the molecular formula C37H56F2O4S and a molecular weight of 634.91 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID131981458
Molecular FormulaC37H56F2O4S
Molecular Weight634.91 g/mol
Exact Mass634.39
IUPAC Name(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(CC4(O)CCC(F)(F)CC4)S(=O)(=O)c4ccccc4)CC[C@@H]32)C1
InChIInChI=1S/C37H56F2O4S/c1-5-35(40)18-17-33(3)26(23-35)11-12-28-30-14-13-29(34(30,4)16-15-31(28)33)25(2)32(44(42,43)27-9-7-6-8-10-27)24-36(41)19-21-37(38,39)22-20-36/h6-10,25-26,28-32,40-41H,5,11-24H2,1-4H3/t25-,26-,28-,29+,30-,31-,32?,33-,34+,35-/m0/s1
InChIKeyAVZRBNOXRBHKKI-MQPNDJRLSA-N
XLogP8.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.91
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 131981458) is (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(CC4(O)CCC(F)(F)CC4)S(=O)(=O)c4ccccc4)CC[C@@H]32)C1.
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is AVZRBNOXRBHKKI-MQPNDJRLSA-N. The full InChI is InChI=1S/C37H56F2O4S/c1-5-35(40)18-17-33(3)26(23-35)11-12-28-30-14-13-29(34(30,4)16-15-31(28)33)25(2)32(44(42,43)27-9-7-6-8-10-27)24-36(41)19-21-37(38,39)22-20-36/h6-10,25-26,28-32,40-41H,5,11-24H2,1-4H3/t25-,26-,28-,29+,30-,31-,32?,33-,34+,35-/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 634.91 g/mol, XLogP of 8.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 131981458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).