(3S,8S,9S,10R,13S,14S,17R)-17-[(2R)-1-hydroxypropan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;[(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride

C61H93ClO8S2 — CID 163503992

About (3S,8S,9S,10R,13S,14S,17R)-17-[(2R)-1-hydroxypropan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;[(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride

(3S,8S,9S,10R,13S,14S,17R)-17-[(2R)-1-hydroxypropan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;[(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride (PubChem CID 163503992) has the molecular formula C61H93ClO8S2 and a molecular weight of 1053.99 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-17-[(2R)-1-hydroxypropan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;[(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13S,14S,17R)-17-[(2R)-1-hydroxypropan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;[(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride
• PubChem CID: 163503992
• Molecular Formula: C61H93ClO8S2
• Molecular Weight: 1053.99 g/mol
• Exact Mass: 1052.60
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17R)-17-[(2R)-1-hydroxypropan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;[(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride
• SMILES: C.C[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OC[C@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
• InChI: InChI=1S/C30H44O4S.C23H38O2.C7H7ClO2S.CH4/c1-20-6-9-23(10-7-20)35(32,33)34-19-21(2)25-12-13-26-24-11-8-22-18-28(3,31)16-17-29(22,4)27(24)14-15-30(25,26)5;1-15(14-24)18-7-8-19-17-6-5-16-13-21(2,25)11-12-22(16,3)20(17)9-10-23(18,19)4;1-6-2-4-7(5-3-6)11(8,9)10;/h6-10,21,24-27,31H,11-19H2,1-5H3;5,15,17-20,24-25H,6-14H2,1-4H3;2-5H,1H3;1H4/t21-,24-,25+,26-,27-,28-,29-,30+;15-,17-,18+,19-,20-,21-,22-,23+;;/m00../s1
• InChIKey: CXBCPRDUBQRHRR-XJWGLCDGSA-N
• XLogP: 14.17
• TPSA: 138.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.99
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(2R)-1-hydroxypropan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;[(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride?

The IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(2R)-1-hydroxypropan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;[(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride (CID 163503992) is (3S,8S,9S,10R,13S,14S,17R)-17-[(2R)-1-hydroxypropan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;[(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride.

What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17R)-17-[(2R)-1-hydroxypropan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;[(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride?

The canonical SMILES for (3S,8S,9S,10R,13S,14S,17R)-17-[(2R)-1-hydroxypropan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;[(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride is C.C[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OC[C@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.

What is the InChIKey of (3S,8S,9S,10R,13S,14S,17R)-17-[(2R)-1-hydroxypropan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;[(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride?

The InChIKey is CXBCPRDUBQRHRR-XJWGLCDGSA-N. The full InChI is InChI=1S/C30H44O4S.C23H38O2.C7H7ClO2S.CH4/c1-20-6-9-23(10-7-20)35(32,33)34-19-21(2)25-12-13-26-24-11-8-22-18-28(3,31)16-17-29(22,4)27(24)14-15-30(25,26)5;1-15(14-24)18-7-8-19-17-6-5-16-13-21(2,25)11-12-22(16,3)20(17)9-10-23(18,19)4;1-6-2-4-7(5-3-6)11(8,9)10;/h6-10,21,24-27,31H,11-19H2,1-5H3;5,15,17-20,24-25H,6-14H2,1-4H3;2-5H,1H3;1H4/t21-,24-,25+,26-,27-,28-,29-,30+;15-,17-,18+,19-,20-,21-,22-,23+;;/m00../s1.

What are the key properties of (3S,8S,9S,10R,13S,14S,17R)-17-[(2R)-1-hydroxypropan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;[(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride?

(3S,8S,9S,10R,13S,14S,17R)-17-[(2R)-1-hydroxypropan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;[(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride has a molecular weight of 1053.99 g/mol, XLogP of 14.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13S,14S,17R)-17-[(2R)-1-hydroxypropan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;[(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 163503992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).