(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-cyclopentyl-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;(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-methylperoxy-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-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

C136H230F6O12 — CID 163922299

About (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-cyclopentyl-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;(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-methylperoxy-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-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

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-cyclopentyl-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;(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-methylperoxy-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-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 (PubChem CID 163922299) has the molecular formula C136H230F6O12 and a molecular weight of 2171.31 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-cyclopentyl-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;(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-methylperoxy-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-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.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-cyclopentyl-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;(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-methylperoxy-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-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
• PubChem CID: 163922299
• Molecular Formula: C136H230F6O12
• Molecular Weight: 2171.31 g/mol
• Exact Mass: 2169.73
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-cyclopentyl-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;(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-methylperoxy-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-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
• SMILES: CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@@H](O)CCC(C)C)[C@@]4(C)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@H](O)CC5CCCC5)[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)C(F)(F)F)CC[C@@H]32)C1.COO[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)C(F)(F)F)CC[C@@H]32)C1
• InChI: InChI=1S/C30H50O2.C29H50O2.C28H50O2.C25H41F3O2.C24H39F3O4/c1-5-30(32)17-16-28(3)22(19-30)10-11-23-25-13-12-24(29(25,4)15-14-26(23)28)20(2)27(31)18-21-8-6-7-9-21;1-7-29(31)17-16-27(5)21(18-29)9-10-22-24-12-11-23(28(24,6)15-14-25(22)27)20(4)26(30)13-8-19(2)3;1-18(2)7-12-25(29)19(3)22-10-11-23-21-9-8-20-17-26(4,30)15-16-27(20,5)24(21)13-14-28(22,23)6;1-5-24(30)13-12-22(3)16(14-24)6-7-17-19-9-8-18(15(2)21(29)25(26,27)28)23(19,4)11-10-20(17)22;1-14(20(28)24(25,26)27)17-7-8-18-16-6-5-15-13-23(29,31-30-4)12-11-21(15,2)19(16)9-10-22(17,18)3/h10,20-21,23-27,31-32H,5-9,11-19H2,1-4H3;9,19-20,22-26,30-31H,7-8,10-18H2,1-6H3;18-25,29-30H,7-17H2,1-6H3;15-21,29-30H,5-14H2,1-4H3;14-20,28-29H,5-13H2,1-4H3/t20-,23-,24+,25-,26-,27+,28-,29+,30-;20-,22-,23+,24-,25-,26-,27-,28+,29-;19-,20-,21-,22+,23-,24-,25-,26-,27-,28+;15-,16+,17-,18+,19-,20-,21+,22-,23+,24-;14-,15+,16-,17+,18-,19-,20+,21-,22+,23+/m00000/s1
• InChIKey: RBLFEOIKAJZDFD-HMKIWFNISA-N
• XLogP: 33.07
• TPSA: 220.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2171.31
LogP ≤ 5	33.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-cyclopentyl-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;(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-methylperoxy-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-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?

The IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-cyclopentyl-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;(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-methylperoxy-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-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 (CID 163922299) is (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-cyclopentyl-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;(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-methylperoxy-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-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.

What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-cyclopentyl-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;(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-methylperoxy-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-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?

The canonical SMILES for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-cyclopentyl-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;(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-methylperoxy-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-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 is CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@@H](O)CCC(C)C)[C@@]4(C)CC[C@@H]32)C1.CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)[C@H](O)CC5CCCC5)[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)C(F)(F)F)CC[C@@H]32)C1.COO[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)C(F)(F)F)CC[C@@H]32)C1.

What is the InChIKey of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-cyclopentyl-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;(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-methylperoxy-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-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?

The InChIKey is RBLFEOIKAJZDFD-HMKIWFNISA-N. The full InChI is InChI=1S/C30H50O2.C29H50O2.C28H50O2.C25H41F3O2.C24H39F3O4/c1-5-30(32)17-16-28(3)22(19-30)10-11-23-25-13-12-24(29(25,4)15-14-26(23)28)20(2)27(31)18-21-8-6-7-9-21;1-7-29(31)17-16-27(5)21(18-29)9-10-22-24-12-11-23(28(24,6)15-14-25(22)27)20(4)26(30)13-8-19(2)3;1-18(2)7-12-25(29)19(3)22-10-11-23-21-9-8-20-17-26(4,30)15-16-27(20,5)24(21)13-14-28(22,23)6;1-5-24(30)13-12-22(3)16(14-24)6-7-17-19-9-8-18(15(2)21(29)25(26,27)28)23(19,4)11-10-20(17)22;1-14(20(28)24(25,26)27)17-7-8-18-16-6-5-15-13-23(29,31-30-4)12-11-21(15,2)19(16)9-10-22(17,18)3/h10,20-21,23-27,31-32H,5-9,11-19H2,1-4H3;9,19-20,22-26,30-31H,7-8,10-18H2,1-6H3;18-25,29-30H,7-17H2,1-6H3;15-21,29-30H,5-14H2,1-4H3;14-20,28-29H,5-13H2,1-4H3/t20-,23-,24+,25-,26-,27+,28-,29+,30-;20-,22-,23+,24-,25-,26-,27-,28+,29-;19-,20-,21-,22+,23-,24-,25-,26-,27-,28+;15-,16+,17-,18+,19-,20-,21+,22-,23+,24-;14-,15+,16-,17+,18-,19-,20+,21-,22+,23+/m00000/s1.

What are the key properties of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-cyclopentyl-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;(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-methylperoxy-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-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?

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-cyclopentyl-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;(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-methylperoxy-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-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 has a molecular weight of 2171.31 g/mol, XLogP of 33.07, 23 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-4-cyclopentyl-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;(3R,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-methylperoxy-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-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 is sourced from PubChem (CID 163922299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).