4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;4-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;methane

C81H120O13 — CID 158656282

About 4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;4-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;methane

4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;4-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;methane (PubChem CID 158656282) has the molecular formula C81H120O13 and a molecular weight of 1301.84 g/mol. Its IUPAC name is 4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;4-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;methane.

Molecular Properties

• Compound Name: 4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;4-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;methane
• PubChem CID: 158656282
• Molecular Formula: C81H120O13
• Molecular Weight: 1301.84 g/mol
• Exact Mass: 1300.87
• IUPAC Name: 4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;4-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;methane
• SMILES: C.C=C1C=C([C@H]2CC[C@]3(O)[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CO1.C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CCC(=O)C=C6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O.C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CCC(=O)C=C3)CC[C@]12O
• InChI: InChI=1S/C31H44O7.C25H36O3.C24H36O3.CH4/c1-17-25(33)26(34)27(35)28(37-17)38-21-10-13-29(2)19(16-21)6-9-24-23(29)11-14-30(3)22(12-15-31(24,30)36)18-4-7-20(32)8-5-18;1-23-12-9-19(27)15-17(23)5-8-22-21(23)10-13-24(2)20(11-14-25(22,24)28)16-3-6-18(26)7-4-16;1-15-12-16(14-27-15)19-8-11-24(26)21-5-4-17-13-18(25)6-9-22(17,2)20(21)7-10-23(19,24)3;/h4-5,7,16-17,21-28,33-36H,6,8-15H2,1-3H3;3-4,6,17,19-22,27-28H,5,7-15H2,1-2H3;12,17-21,25-26H,1,4-11,13-14H2,2-3H3;1H4/t17-,21-,22+,23-,24+,25-,26+,27+,28-,29-,30+,31-;17-,19+,20-,21+,22-,23+,24-,25+;17-,18+,19-,20+,21-,22+,23-,24+;/m011./s1
• InChIKey: ICEGBUYVHZRPLC-VUMIICCLSA-N
• XLogP: 13.15
• TPSA: 223.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1301.84
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;4-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;methane?

The IUPAC name of 4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;4-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;methane (CID 158656282) is 4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;4-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;methane.

What is the SMILES notation for 4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;4-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;methane?

The canonical SMILES for 4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;4-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;methane is C.C=C1C=C([C@H]2CC[C@]3(O)[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CO1.C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CCC(=O)C=C6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O.C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CCC(=O)C=C3)CC[C@]12O.

What is the InChIKey of 4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;4-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;methane?

The InChIKey is ICEGBUYVHZRPLC-VUMIICCLSA-N. The full InChI is InChI=1S/C31H44O7.C25H36O3.C24H36O3.CH4/c1-17-25(33)26(34)27(35)28(37-17)38-21-10-13-29(2)19(16-21)6-9-24-23(29)11-14-30(3)22(12-15-31(24,30)36)18-4-7-20(32)8-5-18;1-23-12-9-19(27)15-17(23)5-8-22-21(23)10-13-24(2)20(11-14-25(22,24)28)16-3-6-18(26)7-4-16;1-15-12-16(14-27-15)19-8-11-24(26)21-5-4-17-13-18(25)6-9-22(17,2)20(21)7-10-23(19,24)3;/h4-5,7,16-17,21-28,33-36H,6,8-15H2,1-3H3;3-4,6,17,19-22,27-28H,5,7-15H2,1-2H3;12,17-21,25-26H,1,4-11,13-14H2,2-3H3;1H4/t17-,21-,22+,23-,24+,25-,26+,27+,28-,29-,30+,31-;17-,19+,20-,21+,22-,23+,24-,25+;17-,18+,19-,20+,21-,22+,23-,24+;/m011./s1.

What are the key properties of 4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;4-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;methane?

4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;4-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;methane has a molecular weight of 1301.84 g/mol, XLogP of 13.15, 5 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(5-methylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol;4-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]cyclohexa-2,4-dien-1-one;methane is sourced from PubChem (CID 158656282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).