(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C24H38O — CID 139827346

About (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 139827346) has the molecular formula C24H38O and a molecular weight of 342.57 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 139827346
• Molecular Formula: C24H38O
• Molecular Weight: 342.57 g/mol
• Exact Mass: 342.29
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC/C=C(\C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C24H38O/c1-5-6-16(2)20-9-10-21-19-8-7-17-15-18(25)11-13-23(17,3)22(19)12-14-24(20,21)4/h6,15,18-22,25H,5,7-14H2,1-4H3/b16-6+/t18-,19-,20+,21-,22-,23-,24+/m0/s1
• InChIKey: XOUOFPRQDQZSBY-WGFWTQBVSA-N
• XLogP: 6.28
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.57
LogP ≤ 5	6.28
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 (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 139827346) is (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC/C=C(\C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is XOUOFPRQDQZSBY-WGFWTQBVSA-N. The full InChI is InChI=1S/C24H38O/c1-5-6-16(2)20-9-10-21-19-8-7-17-15-18(25)11-13-23(17,3)22(19)12-14-24(20,21)4/h6,15,18-22,25H,5,7-14H2,1-4H3/b16-6+/t18-,19-,20+,21-,22-,23-,24+/m0/s1.

What are the key properties of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 342.57 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 139827346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).