sodium;3-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;(3S,5S,8R,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]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane;hydride;3-[(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;iodo(trimethyl)-λ4-sulfane;methane;methanol;oxolan-3-one

C105H176INaO16S3 — CID 163929515

About sodium;3-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;(3S,5S,8R,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]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane;hydride;3-[(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;iodo(trimethyl)-λ4-sulfane;methane;methanol;oxolan-3-one

sodium;3-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;(3S,5S,8R,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]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane;hydride;3-[(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;iodo(trimethyl)-λ4-sulfane;methane;methanol;oxolan-3-one (PubChem CID 163929515) has the molecular formula C105H176INaO16S3 and a molecular weight of 1940.64 g/mol. Its IUPAC name is sodium;3-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;(3S,5S,8R,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]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane;hydride;3-[(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;iodo(trimethyl)-λ4-sulfane;methane;methanol;oxolan-3-one.

Molecular Properties

• Compound Name: sodium;3-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;(3S,5S,8R,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]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane;hydride;3-[(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;iodo(trimethyl)-λ4-sulfane;methane;methanol;oxolan-3-one
• PubChem CID: 163929515
• Molecular Formula: C105H176INaO16S3
• Molecular Weight: 1940.64 g/mol
• Exact Mass: 1939.11
• IUPAC Name: sodium;3-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;(3S,5S,8R,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]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane;hydride;3-[(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;iodo(trimethyl)-λ4-sulfane;methane;methanol;oxolan-3-one
• SMILES: C.C1CC2(CO1)CO2.CO.CS(C)(C)I.C[C@H](C(CC1(O)CCOC1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC1(O)CCOC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[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]3CC[C@]12C.O=C1CCOC1.[H-].[Na+]
• InChI: InChI=1S/C34H52O5S.C29H44O3S.C28H48O3.C5H8O2.C4H6O2.C3H9IS.CH4O.CH4.Na.H/c1-23(30(21-34(36)18-19-39-22-34)40(37,38)25-8-6-5-7-9-25)27-12-13-28-26-11-10-24-20-31(2,35)16-17-32(24,3)29(26)14-15-33(27,28)4;1-20(19-33(31,32)22-8-6-5-7-9-22)24-12-13-25-23-11-10-21-18-27(2,30)16-17-28(21,3)26(23)14-15-29(24,25)4;1-19(9-12-28(30)15-16-31-18-28)22-7-8-23-21-6-5-20-17-25(2,29)13-14-26(20,3)24(21)10-11-27(22,23)4;1-2-6-3-5(1)4-7-5;5-4-1-2-6-3-4;1-5(2,3)4;1-2;;;/h5-9,23-24,26-30,35-36H,10-22H2,1-4H3;5-9,20-21,23-26,30H,10-19H2,1-4H3;19-24,29-30H,5-18H2,1-4H3;1-4H2;1-3H2;1-3H3;2H,1H3;1H4;;/q;;;;;;;;+1;-1/t23-,24-,26-,27+,28-,29-,30?,31-,32-,33+,34?;20-,21+,23+,24-,25+,26+,27+,28+,29-;19-,20+,21+,22-,23+,24+,25+,26+,27-,28?;;;;;;;/m011......./s1
• InChIKey: XTIHUZPRAZXKAW-LJHULKJBSA-N
• XLogP: 18.43
• TPSA: 256.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1940.64
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;(3S,5S,8R,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]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane;hydride;3-[(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;iodo(trimethyl)-λ4-sulfane;methane;methanol;oxolan-3-one?

The IUPAC name of sodium;3-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;(3S,5S,8R,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]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane;hydride;3-[(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;iodo(trimethyl)-λ4-sulfane;methane;methanol;oxolan-3-one (CID 163929515) is sodium;3-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;(3S,5S,8R,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]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane;hydride;3-[(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;iodo(trimethyl)-λ4-sulfane;methane;methanol;oxolan-3-one.

What is the SMILES notation for sodium;3-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;(3S,5S,8R,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]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane;hydride;3-[(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;iodo(trimethyl)-λ4-sulfane;methane;methanol;oxolan-3-one?

The canonical SMILES for sodium;3-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;(3S,5S,8R,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]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane;hydride;3-[(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;iodo(trimethyl)-λ4-sulfane;methane;methanol;oxolan-3-one is C.C1CC2(CO1)CO2.CO.CS(C)(C)I.C[C@H](C(CC1(O)CCOC1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC1(O)CCOC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[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]3CC[C@]12C.O=C1CCOC1.[H-].[Na+].

What is the InChIKey of sodium;3-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;(3S,5S,8R,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]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane;hydride;3-[(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;iodo(trimethyl)-λ4-sulfane;methane;methanol;oxolan-3-one?

The InChIKey is XTIHUZPRAZXKAW-LJHULKJBSA-N. The full InChI is InChI=1S/C34H52O5S.C29H44O3S.C28H48O3.C5H8O2.C4H6O2.C3H9IS.CH4O.CH4.Na.H/c1-23(30(21-34(36)18-19-39-22-34)40(37,38)25-8-6-5-7-9-25)27-12-13-28-26-11-10-24-20-31(2,35)16-17-32(24,3)29(26)14-15-33(27,28)4;1-20(19-33(31,32)22-8-6-5-7-9-22)24-12-13-25-23-11-10-21-18-27(2,30)16-17-28(21,3)26(23)14-15-29(24,25)4;1-19(9-12-28(30)15-16-31-18-28)22-7-8-23-21-6-5-20-17-25(2,29)13-14-26(20,3)24(21)10-11-27(22,23)4;1-2-6-3-5(1)4-7-5;5-4-1-2-6-3-4;1-5(2,3)4;1-2;;;/h5-9,23-24,26-30,35-36H,10-22H2,1-4H3;5-9,20-21,23-26,30H,10-19H2,1-4H3;19-24,29-30H,5-18H2,1-4H3;1-4H2;1-3H2;1-3H3;2H,1H3;1H4;;/q;;;;;;;;+1;-1/t23-,24-,26-,27+,28-,29-,30?,31-,32-,33+,34?;20-,21+,23+,24-,25+,26+,27+,28+,29-;19-,20+,21+,22-,23+,24+,25+,26+,27-,28?;;;;;;;/m011......./s1.

What are the key properties of sodium;3-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;(3S,5S,8R,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]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane;hydride;3-[(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;iodo(trimethyl)-λ4-sulfane;methane;methanol;oxolan-3-one?

sodium;3-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;(3S,5S,8R,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]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane;hydride;3-[(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;iodo(trimethyl)-λ4-sulfane;methane;methanol;oxolan-3-one has a molecular weight of 1940.64 g/mol, XLogP of 18.43, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-[(3S)-2-(benzenesulfonyl)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;(3S,5S,8R,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]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane;hydride;3-[(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol;iodo(trimethyl)-λ4-sulfane;methane;methanol;oxolan-3-one is sourced from PubChem (CID 163929515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).