(10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-ol

C27H44O — CID 141028792

About (10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-ol

(10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-ol (PubChem CID 141028792) has the molecular formula C27H44O and a molecular weight of 384.65 g/mol. Its IUPAC name is (10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-ol.

Molecular Properties

• Compound Name: (10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-ol
• PubChem CID: 141028792
• Molecular Formula: C27H44O
• Molecular Weight: 384.65 g/mol
• Exact Mass: 384.34
• IUPAC Name: (10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-ol
• SMILES: CC(C)=CCC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2C3=C(CC[C@]12C)[C@@]1(C)CCCCC1CC3
• InChI: InChI=1S/C27H44O/c1-18(2)9-8-10-19(3)23-17-24(28)25-21-13-12-20-11-6-7-15-26(20,4)22(21)14-16-27(23,25)5/h9,19-20,23-25,28H,6-8,10-17H2,1-5H3/t19-,20?,23-,24-,25+,26+,27-/m1/s1
• InChIKey: BEXQYLMBPKSTRM-NGTHCEEYSA-N
• XLogP: 7.45
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.65
LogP ≤ 5	7.45
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 (10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-ol?

The IUPAC name of (10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-ol (CID 141028792) is (10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-ol.

What is the SMILES notation for (10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-ol?

The canonical SMILES for (10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-ol is CC(C)=CCC[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2C3=C(CC[C@]12C)[C@@]1(C)CCCCC1CC3.

What is the InChIKey of (10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-ol?

The InChIKey is BEXQYLMBPKSTRM-NGTHCEEYSA-N. The full InChI is InChI=1S/C27H44O/c1-18(2)9-8-10-19(3)23-17-24(28)25-21-13-12-20-11-6-7-15-26(20,4)22(21)14-16-27(23,25)5/h9,19-20,23-25,28H,6-8,10-17H2,1-5H3/t19-,20?,23-,24-,25+,26+,27-/m1/s1.

What are the key properties of (10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-ol?

(10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-ol has a molecular weight of 384.65 g/mol, XLogP of 7.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-ol is sourced from PubChem (CID 141028792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).