(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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;methanol

C100H176O7 — CID 163666861

About (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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;methanol

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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;methanol (PubChem CID 163666861) has the molecular formula C100H176O7 and a molecular weight of 1490.50 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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;methanol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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;methanol
• PubChem CID: 163666861
• Molecular Formula: C100H176O7
• Molecular Weight: 1490.50 g/mol
• Exact Mass: 1489.34
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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;methanol
• SMILES: CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@H](O)CC5CCC(C)(C)CC5)[C@@]4(C)CC[C@@H]32)C1.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@H](O)CC4CCC(C)(C)CC4)CC[C@@H]32)C1.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@H](O)CC4CCC(C)(C)CC4)CC[C@@H]32)C1.CO
• InChI: InChI=1S/2C33H58O2.C33H56O2.CH4O/c3*1-7-33(35)19-18-31(5)24(21-33)8-9-25-27-11-10-26(32(27,6)17-14-28(25)31)22(2)29(34)20-23-12-15-30(3,4)16-13-23;1-2/h2*22-29,34-35H,7-21H2,1-6H3;8,22-23,25-29,34-35H,7,9-21H2,1-6H3;2H,1H3/t22-,24+,25-,26+,27-,28-,29+,31-,32+,33-;22-,24-,25-,26+,27-,28-,29+,31-,32+,33-;22-,25-,26+,27-,28-,29+,31-,32+,33-;/m000./s1
• InChIKey: IZFFHFAYWWUUEN-NYFSBITPSA-N
• XLogP: 24.70
• TPSA: 141.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.50
LogP ≤ 5	24.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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;methanol?

The IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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;methanol (CID 163666861) is (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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;methanol.

What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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;methanol?

The canonical SMILES for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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;methanol is CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@H](O)CC5CCC(C)(C)CC5)[C@@]4(C)CC[C@@H]32)C1.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@H](O)CC4CCC(C)(C)CC4)CC[C@@H]32)C1.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@H](O)CC4CCC(C)(C)CC4)CC[C@@H]32)C1.CO.

What is the InChIKey of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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;methanol?

The InChIKey is IZFFHFAYWWUUEN-NYFSBITPSA-N. The full InChI is InChI=1S/2C33H58O2.C33H56O2.CH4O/c3*1-7-33(35)19-18-31(5)24(21-33)8-9-25-27-11-10-26(32(27,6)17-14-28(25)31)22(2)29(34)20-23-12-15-30(3,4)16-13-23;1-2/h2*22-29,34-35H,7-21H2,1-6H3;8,22-23,25-29,34-35H,7,9-21H2,1-6H3;2H,1H3/t22-,24+,25-,26+,27-,28-,29+,31-,32+,33-;22-,24-,25-,26+,27-,28-,29+,31-,32+,33-;22-,25-,26+,27-,28-,29+,31-,32+,33-;/m000./s1.

What are the key properties of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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;methanol?

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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;methanol has a molecular weight of 1490.50 g/mol, XLogP of 24.70, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-17-[(2S,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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,3R)-4-(4,4-dimethylcyclohexyl)-3-hydroxybutan-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;methanol is sourced from PubChem (CID 163666861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).