ethane;(3R,17R)-17-[(Z,2R)-hex-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

C27H46O2 — CID 163262011

About ethane;(3R,17R)-17-[(Z,2R)-hex-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

ethane;(3R,17R)-17-[(Z,2R)-hex-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 163262011) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is ethane;(3R,17R)-17-[(Z,2R)-hex-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: ethane;(3R,17R)-17-[(Z,2R)-hex-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• PubChem CID: 163262011
• Molecular Formula: C27H46O2
• Molecular Weight: 402.66 g/mol
• Exact Mass: 402.35
• IUPAC Name: ethane;(3R,17R)-17-[(Z,2R)-hex-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• SMILES: CC.CC/C=C\[C@@H](C)[C@H]1CCC2C3CC(=O)C4C[C@H](O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C25H40O2.C2H6/c1-5-6-7-16(2)19-8-9-20-18-15-23(27)22-14-17(26)10-12-25(22,4)21(18)11-13-24(19,20)3;1-2/h6-7,16-22,26H,5,8-15H2,1-4H3;1-2H3/b7-6-;/t16-,17-,18?,19-,20?,21?,22?,24?,25?;/m1./s1
• InChIKey: MXDSSYUJBLOYMF-VTBJJJADSA-N
• XLogP: 6.81
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.66
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethane;(3R,17R)-17-[(Z,2R)-hex-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 163262011) is ethane;(3R,17R)-17-[(Z,2R)-hex-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

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

The canonical SMILES for ethane;(3R,17R)-17-[(Z,2R)-hex-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is CC.CC/C=C\[C@@H](C)[C@H]1CCC2C3CC(=O)C4C[C@H](O)CCC4(C)C3CCC21C.

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

The InChIKey is MXDSSYUJBLOYMF-VTBJJJADSA-N. The full InChI is InChI=1S/C25H40O2.C2H6/c1-5-6-7-16(2)19-8-9-20-18-15-23(27)22-14-17(26)10-12-25(22,4)21(18)11-13-24(19,20)3;1-2/h6-7,16-22,26H,5,8-15H2,1-4H3;1-2H3/b7-6-;/t16-,17-,18?,19-,20?,21?,22?,24?,25?;/m1./s1.

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

ethane;(3R,17R)-17-[(Z,2R)-hex-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 402.66 g/mol, XLogP of 6.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(3R,17R)-17-[(Z,2R)-hex-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 163262011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).