(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate;oxolane

C63H114O6 — CID 158859087

About (3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate;oxolane

(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate;oxolane (PubChem CID 158859087) has the molecular formula C63H114O6 and a molecular weight of 967.60 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate;oxolane.

Molecular Properties

• Compound Name: (3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate;oxolane
• PubChem CID: 158859087
• Molecular Formula: C63H114O6
• Molecular Weight: 967.60 g/mol
• Exact Mass: 966.86
• IUPAC Name: (3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate;oxolane
• SMILES: C.C.C1CCOC1.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)CCCC(=O)OC)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)CCCC4(O)CC4)CC[C@@H]32)C1
• InChI: InChI=1S/C29H50O2.C28H48O3.C4H8O.2CH4/c1-5-28(30)16-15-26(3)21(19-28)8-9-22-24-11-10-23(27(24,4)14-12-25(22)26)20(2)7-6-13-29(31)17-18-29;1-6-28(30)17-16-26(3)20(18-28)10-11-21-23-13-12-22(27(23,4)15-14-24(21)26)19(2)8-7-9-25(29)31-5;1-2-4-5-3-1;;/h20-25,30-31H,5-19H2,1-4H3;19-24,30H,6-18H2,1-5H3;1-4H2;2*1H4/t20-,21+,22+,23-,24+,25+,26+,27-,28+;19-,20+,21+,22-,23+,24+,26+,27-,28+;;;/m11.../s1
• InChIKey: JAKUXQOTUHZZFV-FQNKZUPISA-N
• XLogP: 15.95
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.60
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate;oxolane?

The IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate;oxolane (CID 158859087) is (3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate;oxolane.

What is the SMILES notation for (3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate;oxolane?

The canonical SMILES for (3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate;oxolane is C.C.C1CCOC1.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)CCCC(=O)OC)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)CCCC4(O)CC4)CC[C@@H]32)C1.

What is the InChIKey of (3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate;oxolane?

The InChIKey is JAKUXQOTUHZZFV-FQNKZUPISA-N. The full InChI is InChI=1S/C29H50O2.C28H48O3.C4H8O.2CH4/c1-5-28(30)16-15-26(3)21(19-28)8-9-22-24-11-10-23(27(24,4)14-12-25(22)26)20(2)7-6-13-29(31)17-18-29;1-6-28(30)17-16-26(3)20(18-28)10-11-21-23-13-12-22(27(23,4)15-14-24(21)26)19(2)8-7-9-25(29)31-5;1-2-4-5-3-1;;/h20-25,30-31H,5-19H2,1-4H3;19-24,30H,6-18H2,1-5H3;1-4H2;2*1H4/t20-,21+,22+,23-,24+,25+,26+,27-,28+;19-,20+,21+,22-,23+,24+,26+,27-,28+;;;/m11.../s1.

What are the key properties of (3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate;oxolane?

(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate;oxolane has a molecular weight of 967.60 g/mol, XLogP of 15.95, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-(1-hydroxycyclopropyl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;methane;methyl (5R)-5-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate;oxolane is sourced from PubChem (CID 158859087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).