(10R)-17-(7-hydroxy-6-methylheptan-2-yl)-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H48O3 — CID 172597907

About (10R)-17-(7-hydroxy-6-methylheptan-2-yl)-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(10R)-17-(7-hydroxy-6-methylheptan-2-yl)-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 172597907) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is (10R)-17-(7-hydroxy-6-methylheptan-2-yl)-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (10R)-17-(7-hydroxy-6-methylheptan-2-yl)-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 172597907
• Molecular Formula: C28H48O3
• Molecular Weight: 432.69 g/mol
• Exact Mass: 432.36
• IUPAC Name: (10R)-17-(7-hydroxy-6-methylheptan-2-yl)-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: COC1CC2C3CC=C4CC(O)CC[C@]4(C)C3CCC2(C)C1C(C)CCCC(C)CO
• InChI: InChI=1S/C28H48O3/c1-18(17-29)7-6-8-19(2)26-25(31-5)16-24-22-10-9-20-15-21(30)11-13-27(20,3)23(22)12-14-28(24,26)4/h9,18-19,21-26,29-30H,6-8,10-17H2,1-5H3/t18?,19?,21?,22?,23?,24?,25?,26?,27-,28?/m0/s1
• InChIKey: CGDJIBFOHYJCBE-VJSHDOBQSA-N
• XLogP: 5.99
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.69
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R)-17-(7-hydroxy-6-methylheptan-2-yl)-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (10R)-17-(7-hydroxy-6-methylheptan-2-yl)-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 172597907) is (10R)-17-(7-hydroxy-6-methylheptan-2-yl)-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (10R)-17-(7-hydroxy-6-methylheptan-2-yl)-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (10R)-17-(7-hydroxy-6-methylheptan-2-yl)-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is COC1CC2C3CC=C4CC(O)CC[C@]4(C)C3CCC2(C)C1C(C)CCCC(C)CO.

What is the InChIKey of (10R)-17-(7-hydroxy-6-methylheptan-2-yl)-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is CGDJIBFOHYJCBE-VJSHDOBQSA-N. The full InChI is InChI=1S/C28H48O3/c1-18(17-29)7-6-8-19(2)26-25(31-5)16-24-22-10-9-20-15-21(30)11-13-27(20,3)23(22)12-14-28(24,26)4/h9,18-19,21-26,29-30H,6-8,10-17H2,1-5H3/t18?,19?,21?,22?,23?,24?,25?,26?,27-,28?/m0/s1.

What are the key properties of (10R)-17-(7-hydroxy-6-methylheptan-2-yl)-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(10R)-17-(7-hydroxy-6-methylheptan-2-yl)-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 432.69 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-17-(7-hydroxy-6-methylheptan-2-yl)-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 172597907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).