(6S,7S,10R,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(5S,6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane

C53H86O8 — CID 159849628

About (6S,7S,10R,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(5S,6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane

(6S,7S,10R,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(5S,6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane (PubChem CID 159849628) has the molecular formula C53H86O8 and a molecular weight of 851.26 g/mol. Its IUPAC name is (6S,7S,10R,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(5S,6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane.

Molecular Properties

• Compound Name: (6S,7S,10R,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(5S,6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane
• PubChem CID: 159849628
• Molecular Formula: C53H86O8
• Molecular Weight: 851.26 g/mol
• Exact Mass: 850.63
• IUPAC Name: (6S,7S,10R,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(5S,6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane
• SMILES: C.CC[C@@H]1C(O)C2C3CC[C@H]([C@H](C)C4OCCO4)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)C[C@@H]12.CC[C@H]1C2=CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)C3OCCO3)C2C1O
• InChI: InChI=1S/C26H42O4.C26H40O4.CH4/c2*1-5-17-21-14-16(27)8-10-26(21,4)20-9-11-25(3)18(15(2)24-29-12-13-30-24)6-7-19(25)22(20)23(17)28;/h15,17-24,28H,5-14H2,1-4H3;14-15,17-20,22-24,28H,5-13H2,1-4H3;1H4/t15-,17-,18+,19?,20?,21-,22?,23?,25+,26+;15-,17-,18+,19?,20?,22?,23?,25+,26+;/m00./s1
• InChIKey: NPTMLEGSAMSIJJ-UMIXWSTQSA-N
• XLogP: 10.22
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.26
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (6S,7S,10R,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(5S,6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane (CID 159849628) is (6S,7S,10R,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(5S,6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane.

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

The canonical SMILES for (6S,7S,10R,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(5S,6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane is C.CC[C@@H]1C(O)C2C3CC[C@H]([C@H](C)C4OCCO4)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)C[C@@H]12.CC[C@H]1C2=CC(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)C3OCCO3)C2C1O.

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

The InChIKey is NPTMLEGSAMSIJJ-UMIXWSTQSA-N. The full InChI is InChI=1S/C26H42O4.C26H40O4.CH4/c2*1-5-17-21-14-16(27)8-10-26(21,4)20-9-11-25(3)18(15(2)24-29-12-13-30-24)6-7-19(25)22(20)23(17)28;/h15,17-24,28H,5-14H2,1-4H3;14-15,17-20,22-24,28H,5-13H2,1-4H3;1H4/t15-,17-,18+,19?,20?,21-,22?,23?,25+,26+;15-,17-,18+,19?,20?,22?,23?,25+,26+;/m00./s1.

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

(6S,7S,10R,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(5S,6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane has a molecular weight of 851.26 g/mol, XLogP of 10.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S,10R,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(5S,6S,7R,10S,13S,17R)-17-[(1S)-1-(1,3-dioxolan-2-yl)ethyl]-6-ethyl-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;methane is sourced from PubChem (CID 159849628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).