(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol;deuterioethane;dimethylphosphane

C62H99O8PS2 — CID 162214249

About (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol;deuterioethane;dimethylphosphane

(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol;deuterioethane;dimethylphosphane (PubChem CID 162214249) has the molecular formula C62H99O8PS2 and a molecular weight of 1068.58 g/mol. Its IUPAC name is (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol;deuterioethane;dimethylphosphane.

Molecular Properties

• Compound Name: (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol;deuterioethane;dimethylphosphane
• PubChem CID: 162214249
• Molecular Formula: C62H99O8PS2
• Molecular Weight: 1068.58 g/mol
• Exact Mass: 1067.66
• IUPAC Name: (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol;deuterioethane;dimethylphosphane
• SMILES: CPC.C[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C.C[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3C(O)C[C@]12C.[2H]CC
• InChI: InChI=1S/C29H44O4S.C29H42O4S.C2H7P.C2H6/c2*1-19(18-34(32,33)21-8-6-5-7-9-21)23-12-13-24-22-11-10-20-16-27(2,31)14-15-28(20,3)26(22)25(30)17-29(23,24)4;1-3-2;1-2/h5-9,19-20,22-26,30-31H,10-18H2,1-4H3;5-9,19-20,22-24,26,31H,10-18H2,1-4H3;3H,1-2H3;1-2H3/t19-,20-,22+,23-,24+,25?,26-,27+,28+,29-;19-,20-,22+,23-,24+,26-,27+,28+,29-;;/m11../s1/i;;;1D
• InChIKey: ZTGIGUKHAGMTCA-LMRDKKEDSA-N
• XLogP: 13.11
• TPSA: 146.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.58
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol;deuterioethane;dimethylphosphane?

The IUPAC name of (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol;deuterioethane;dimethylphosphane (CID 162214249) is (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol;deuterioethane;dimethylphosphane.

What is the SMILES notation for (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol;deuterioethane;dimethylphosphane?

The canonical SMILES for (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol;deuterioethane;dimethylphosphane is CPC.C[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C.C[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3C(O)C[C@]12C.[2H]CC.

What is the InChIKey of (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol;deuterioethane;dimethylphosphane?

The InChIKey is ZTGIGUKHAGMTCA-LMRDKKEDSA-N. The full InChI is InChI=1S/C29H44O4S.C29H42O4S.C2H7P.C2H6/c2*1-19(18-34(32,33)21-8-6-5-7-9-21)23-12-13-24-22-11-10-20-16-27(2,31)14-15-28(20,3)26(22)25(30)17-29(23,24)4;1-3-2;1-2/h5-9,19-20,22-26,30-31H,10-18H2,1-4H3;5-9,19-20,22-24,26,31H,10-18H2,1-4H3;3H,1-2H3;1-2H3/t19-,20-,22+,23-,24+,25?,26-,27+,28+,29-;19-,20-,22+,23-,24+,26-,27+,28+,29-;;/m11../s1/i;;;1D.

What are the key properties of (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol;deuterioethane;dimethylphosphane?

(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol;deuterioethane;dimethylphosphane has a molecular weight of 1068.58 g/mol, XLogP of 13.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11-diol;deuterioethane;dimethylphosphane is sourced from PubChem (CID 162214249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).