3-[(3S)-2-(benzenesulfonyl)-3-[(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]butyl]oxolan-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane

C68H100O10S2 — CID 163829832

About 3-[(3S)-2-(benzenesulfonyl)-3-[(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]butyl]oxolan-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane

3-[(3S)-2-(benzenesulfonyl)-3-[(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]butyl]oxolan-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane (PubChem CID 163829832) has the molecular formula C68H100O10S2 and a molecular weight of 1141.67 g/mol. Its IUPAC name is 3-[(3S)-2-(benzenesulfonyl)-3-[(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]butyl]oxolan-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane.

Molecular Properties

• Compound Name: 3-[(3S)-2-(benzenesulfonyl)-3-[(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]butyl]oxolan-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane
• PubChem CID: 163829832
• Molecular Formula: C68H100O10S2
• Molecular Weight: 1141.67 g/mol
• Exact Mass: 1140.68
• IUPAC Name: 3-[(3S)-2-(benzenesulfonyl)-3-[(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]butyl]oxolan-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane
• SMILES: C1CC2(CO1)CO2.C[C@H](C(CC1(O)CCOC1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[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=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C34H50O5S.C29H42O3S.C5H8O2/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;1-2-6-3-5(1)4-7-5/h5-10,23,26-30,35-36H,11-22H2,1-4H3;5-10,20,23-26,30H,11-19H2,1-4H3;1-4H2/t23-,26-,27+,28-,29-,30?,31-,32-,33+,34?;20-,23+,24-,25+,26+,27+,28+,29-;/m01./s1
• InChIKey: OCSNXMMXDZIEDW-HBUWNMSWSA-N
• XLogP: 12.94
• TPSA: 159.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.67
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-(benzenesulfonyl)-3-[(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]butyl]oxolan-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane?

The IUPAC name of 3-[(3S)-2-(benzenesulfonyl)-3-[(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]butyl]oxolan-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane (CID 163829832) is 3-[(3S)-2-(benzenesulfonyl)-3-[(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]butyl]oxolan-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane.

What is the SMILES notation for 3-[(3S)-2-(benzenesulfonyl)-3-[(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]butyl]oxolan-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane?

The canonical SMILES for 3-[(3S)-2-(benzenesulfonyl)-3-[(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]butyl]oxolan-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane is C1CC2(CO1)CO2.C[C@H](C(CC1(O)CCOC1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[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=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 3-[(3S)-2-(benzenesulfonyl)-3-[(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]butyl]oxolan-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane?

The InChIKey is OCSNXMMXDZIEDW-HBUWNMSWSA-N. The full InChI is InChI=1S/C34H50O5S.C29H42O3S.C5H8O2/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;1-2-6-3-5(1)4-7-5/h5-10,23,26-30,35-36H,11-22H2,1-4H3;5-10,20,23-26,30H,11-19H2,1-4H3;1-4H2/t23-,26-,27+,28-,29-,30?,31-,32-,33+,34?;20-,23+,24-,25+,26+,27+,28+,29-;/m01./s1.

What are the key properties of 3-[(3S)-2-(benzenesulfonyl)-3-[(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]butyl]oxolan-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane?

3-[(3S)-2-(benzenesulfonyl)-3-[(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]butyl]oxolan-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane has a molecular weight of 1141.67 g/mol, XLogP of 12.94, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-2-(benzenesulfonyl)-3-[(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]butyl]oxolan-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;1,6-dioxaspiro[2.4]heptane is sourced from PubChem (CID 163829832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).