(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(6R)-6-[(3S,8S,9S,10R,13R,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]-3-methylheptane-1,3-diol;(6R)-6-[(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]-3-methylheptane-1,3-diol;molecular hydrogen;oxolane

C89H158O10 — CID 158306496

About (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(6R)-6-[(3S,8S,9S,10R,13R,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]-3-methylheptane-1,3-diol;(6R)-6-[(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]-3-methylheptane-1,3-diol;molecular hydrogen;oxolane

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(6R)-6-[(3S,8S,9S,10R,13R,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]-3-methylheptane-1,3-diol;(6R)-6-[(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]-3-methylheptane-1,3-diol;molecular hydrogen;oxolane (PubChem CID 158306496) has the molecular formula C89H158O10 and a molecular weight of 1388.23 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(6R)-6-[(3S,8S,9S,10R,13R,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]-3-methylheptane-1,3-diol;(6R)-6-[(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]-3-methylheptane-1,3-diol;molecular hydrogen;oxolane.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(6R)-6-[(3S,8S,9S,10R,13R,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]-3-methylheptane-1,3-diol;(6R)-6-[(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]-3-methylheptane-1,3-diol;molecular hydrogen;oxolane
• PubChem CID: 158306496
• Molecular Formula: C89H158O10
• Molecular Weight: 1388.23 g/mol
• Exact Mass: 1387.19
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(6R)-6-[(3S,8S,9S,10R,13R,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]-3-methylheptane-1,3-diol;(6R)-6-[(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]-3-methylheptane-1,3-diol;molecular hydrogen;oxolane
• SMILES: C1CCOC1.COCCC(C)(O)CC[C@@H](C)[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](CCC(C)(O)CCO)[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](CCC(C)(O)CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.[H][H]
• InChI: InChI=1S/C29H50O3.C28H50O3.C28H48O3.C4H8O.H2/c1-20(11-13-26(2,30)17-18-32-6)23-9-10-24-22-8-7-21-19-27(3,31)15-16-28(21,4)25(22)12-14-29(23,24)5;2*1-19(10-12-25(2,30)16-17-29)22-8-9-23-21-7-6-20-18-26(3,31)14-15-27(20,4)24(21)11-13-28(22,23)5;1-2-4-5-3-1;/h7,20,22-25,30-31H,8-19H2,1-6H3;19-24,29-31H,6-18H2,1-5H3;6,19,21-24,29-31H,7-18H2,1-5H3;1-4H2;1H/t20-,22+,23-,24+,25+,26?,27+,28+,29-;19-,20+,21+,22-,23+,24+,25?,26+,27+,28-;19-,21+,22-,23+,24+,25?,26+,27+,28-;;/m111../s1
• InChIKey: GNDIJVQTNLQVLJ-KSRBWMCLSA-N
• XLogP: 19.38
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.23
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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,13R,14S,17R)-17-[(2R)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(6R)-6-[(3S,8S,9S,10R,13R,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]-3-methylheptane-1,3-diol;(6R)-6-[(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]-3-methylheptane-1,3-diol;molecular hydrogen;oxolane?

The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(6R)-6-[(3S,8S,9S,10R,13R,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]-3-methylheptane-1,3-diol;(6R)-6-[(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]-3-methylheptane-1,3-diol;molecular hydrogen;oxolane (CID 158306496) is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(6R)-6-[(3S,8S,9S,10R,13R,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]-3-methylheptane-1,3-diol;(6R)-6-[(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]-3-methylheptane-1,3-diol;molecular hydrogen;oxolane.

What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(6R)-6-[(3S,8S,9S,10R,13R,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]-3-methylheptane-1,3-diol;(6R)-6-[(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]-3-methylheptane-1,3-diol;molecular hydrogen;oxolane?

The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(6R)-6-[(3S,8S,9S,10R,13R,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]-3-methylheptane-1,3-diol;(6R)-6-[(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]-3-methylheptane-1,3-diol;molecular hydrogen;oxolane is C1CCOC1.COCCC(C)(O)CC[C@@H](C)[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](CCC(C)(O)CCO)[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](CCC(C)(O)CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.[H][H].

What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(6R)-6-[(3S,8S,9S,10R,13R,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]-3-methylheptane-1,3-diol;(6R)-6-[(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]-3-methylheptane-1,3-diol;molecular hydrogen;oxolane?

The InChIKey is GNDIJVQTNLQVLJ-KSRBWMCLSA-N. The full InChI is InChI=1S/C29H50O3.C28H50O3.C28H48O3.C4H8O.H2/c1-20(11-13-26(2,30)17-18-32-6)23-9-10-24-22-8-7-21-19-27(3,31)15-16-28(21,4)25(22)12-14-29(23,24)5;2*1-19(10-12-25(2,30)16-17-29)22-8-9-23-21-7-6-20-18-26(3,31)14-15-27(20,4)24(21)11-13-28(22,23)5;1-2-4-5-3-1;/h7,20,22-25,30-31H,8-19H2,1-6H3;19-24,29-31H,6-18H2,1-5H3;6,19,21-24,29-31H,7-18H2,1-5H3;1-4H2;1H/t20-,22+,23-,24+,25+,26?,27+,28+,29-;19-,20+,21+,22-,23+,24+,25?,26+,27+,28-;19-,21+,22-,23+,24+,25?,26+,27+,28-;;/m111../s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(6R)-6-[(3S,8S,9S,10R,13R,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]-3-methylheptane-1,3-diol;(6R)-6-[(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]-3-methylheptane-1,3-diol;molecular hydrogen;oxolane?

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(6R)-6-[(3S,8S,9S,10R,13R,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]-3-methylheptane-1,3-diol;(6R)-6-[(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]-3-methylheptane-1,3-diol;molecular hydrogen;oxolane has a molecular weight of 1388.23 g/mol, XLogP of 19.38, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-7-methoxy-5-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(6R)-6-[(3S,8S,9S,10R,13R,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]-3-methylheptane-1,3-diol;(6R)-6-[(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]-3-methylheptane-1,3-diol;molecular hydrogen;oxolane is sourced from PubChem (CID 158306496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).