(3R,6S)-10,13-dimethyl-17-(4-methylpent-4-enyl)-6-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane

C32H60O — CID 154685091

About (3R,6S)-10,13-dimethyl-17-(4-methylpent-4-enyl)-6-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane

(3R,6S)-10,13-dimethyl-17-(4-methylpent-4-enyl)-6-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane (PubChem CID 154685091) has the molecular formula C32H60O and a molecular weight of 460.83 g/mol. Its IUPAC name is (3R,6S)-10,13-dimethyl-17-(4-methylpent-4-enyl)-6-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane.

Molecular Properties

• Compound Name: (3R,6S)-10,13-dimethyl-17-(4-methylpent-4-enyl)-6-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
• PubChem CID: 154685091
• Molecular Formula: C32H60O
• Molecular Weight: 460.83 g/mol
• Exact Mass: 460.46
• IUPAC Name: (3R,6S)-10,13-dimethyl-17-(4-methylpent-4-enyl)-6-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
• SMILES: C=C(C)CCCC1CCC2C3C[C@H](CCC)C4C[C@H](O)CCC4(C)C3CCC12C.CC.CC
• InChI: InChI=1S/C28H48O.2C2H6/c1-6-8-20-17-23-24-12-11-21(10-7-9-19(2)3)27(24,4)16-14-25(23)28(5)15-13-22(29)18-26(20)28;2*1-2/h20-26,29H,2,6-18H2,1,3-5H3;2*1-2H3/t20-,21?,22+,23?,24?,25?,26?,27?,28?;;/m0../s1
• InChIKey: FHLWPNPKBSHRKV-SCIYMTMSSA-N
• XLogP: 9.83
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.83
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-10,13-dimethyl-17-(4-methylpent-4-enyl)-6-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane?

The IUPAC name of (3R,6S)-10,13-dimethyl-17-(4-methylpent-4-enyl)-6-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane (CID 154685091) is (3R,6S)-10,13-dimethyl-17-(4-methylpent-4-enyl)-6-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane.

What is the SMILES notation for (3R,6S)-10,13-dimethyl-17-(4-methylpent-4-enyl)-6-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane?

The canonical SMILES for (3R,6S)-10,13-dimethyl-17-(4-methylpent-4-enyl)-6-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane is C=C(C)CCCC1CCC2C3C[C@H](CCC)C4C[C@H](O)CCC4(C)C3CCC12C.CC.CC.

What is the InChIKey of (3R,6S)-10,13-dimethyl-17-(4-methylpent-4-enyl)-6-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane?

The InChIKey is FHLWPNPKBSHRKV-SCIYMTMSSA-N. The full InChI is InChI=1S/C28H48O.2C2H6/c1-6-8-20-17-23-24-12-11-21(10-7-9-19(2)3)27(24,4)16-14-25(23)28(5)15-13-22(29)18-26(20)28;2*1-2/h20-26,29H,2,6-18H2,1,3-5H3;2*1-2H3/t20-,21?,22+,23?,24?,25?,26?,27?,28?;;/m0../s1.

What are the key properties of (3R,6S)-10,13-dimethyl-17-(4-methylpent-4-enyl)-6-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane?

(3R,6S)-10,13-dimethyl-17-(4-methylpent-4-enyl)-6-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane has a molecular weight of 460.83 g/mol, XLogP of 9.83, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-10,13-dimethyl-17-(4-methylpent-4-enyl)-6-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane is sourced from PubChem (CID 154685091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).