(3S,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H40O — CID 70864193

About (3S,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 70864193) has the molecular formula C26H40O and a molecular weight of 368.61 g/mol. Its IUPAC name is (3S,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 70864193
• Molecular Formula: C26H40O
• Molecular Weight: 368.61 g/mol
• Exact Mass: 368.31
• IUPAC Name: (3S,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)C/C=C/C[C@H]1CCC2C3=CC=C4C[C@@H](O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C26H40O/c1-18(2)7-5-6-8-19-10-12-23-22-11-9-20-17-21(27)13-15-26(20,4)24(22)14-16-25(19,23)3/h5-6,9,11,18-19,21,23-24,27H,7-8,10,12-17H2,1-4H3/b6-5+/t19-,21-,23?,24?,25?,26?/m0/s1
• InChIKey: YLQPVKPNFDILLE-YJOGOODESA-N
• XLogP: 6.84
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.61
LogP ≤ 5	6.84
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,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 70864193) is (3S,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)C/C=C/C[C@H]1CCC2C3=CC=C4C[C@@H](O)CCC4(C)C3CCC21C.

What is the InChIKey of (3S,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is YLQPVKPNFDILLE-YJOGOODESA-N. The full InChI is InChI=1S/C26H40O/c1-18(2)7-5-6-8-19-10-12-23-22-11-9-20-17-21(27)13-15-26(20,4)24(22)14-16-25(19,23)3/h5-6,9,11,18-19,21,23-24,27H,7-8,10,12-17H2,1-4H3/b6-5+/t19-,21-,23?,24?,25?,26?/m0/s1.

What are the key properties of (3S,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 368.61 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,17R)-10,13-dimethyl-17-[(E)-5-methylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 70864193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).