10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C27H44O — CID 23425924

About 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 23425924) has the molecular formula C27H44O and a molecular weight of 384.65 g/mol. Its IUPAC name is 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 23425924
• Molecular Formula: C27H44O
• Molecular Weight: 384.65 g/mol
• Exact Mass: 384.34
• IUPAC Name: 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)CCC[C@@H](C)C1CC=C2C3CC=C4CC(O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,12,18-19,21-23,25,28H,6-8,10-11,13-17H2,1-5H3/t19-,21?,22?,23?,25?,26?,27?/m1/s1
• InChIKey: UNKZBWLOIRKUIE-MYKYOHTHSA-N
• XLogP: 7.31
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.65
LogP ≤ 5	7.31
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 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 23425924) is 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)CCC[C@@H](C)C1CC=C2C3CC=C4CC(O)CCC4(C)C3CCC21C.

What is the InChIKey of 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

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

What are the key properties of 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?

10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 384.65 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 23425924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).