(17R)-17-(2-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propane

C29H52O2 — CID 142521835

About (17R)-17-(2-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propane

(17R)-17-(2-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propane (PubChem CID 142521835) has the molecular formula C29H52O2 and a molecular weight of 432.73 g/mol. Its IUPAC name is (17R)-17-(2-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propane.

Molecular Properties

• Compound Name: (17R)-17-(2-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propane
• PubChem CID: 142521835
• Molecular Formula: C29H52O2
• Molecular Weight: 432.73 g/mol
• Exact Mass: 432.40
• IUPAC Name: (17R)-17-(2-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propane
• SMILES: CC(C)CCC(O)C[C@H]1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C.CCC
• InChI: InChI=1S/C26H44O2.C3H8/c1-17(2)5-8-20(27)15-19-7-10-23-22-9-6-18-16-21(28)11-13-25(18,3)24(22)12-14-26(19,23)4;1-3-2/h6,17,19-24,27-28H,5,7-16H2,1-4H3;3H2,1-2H3/t19-,20?,21?,22?,23?,24?,25?,26?;/m1./s1
• InChIKey: BOPHWQWFADUDHQ-OLMKOZHYSA-N
• XLogP: 7.53
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.73
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (17R)-17-(2-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propane?

The IUPAC name of (17R)-17-(2-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propane (CID 142521835) is (17R)-17-(2-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propane.

What is the SMILES notation for (17R)-17-(2-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propane?

The canonical SMILES for (17R)-17-(2-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propane is CC(C)CCC(O)C[C@H]1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C.CCC.

What is the InChIKey of (17R)-17-(2-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propane?

The InChIKey is BOPHWQWFADUDHQ-OLMKOZHYSA-N. The full InChI is InChI=1S/C26H44O2.C3H8/c1-17(2)5-8-20(27)15-19-7-10-23-22-9-6-18-16-21(28)11-13-25(18,3)24(22)12-14-26(19,23)4;1-3-2/h6,17,19-24,27-28H,5,7-16H2,1-4H3;3H2,1-2H3/t19-,20?,21?,22?,23?,24?,25?,26?;/m1./s1.

What are the key properties of (17R)-17-(2-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propane?

(17R)-17-(2-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propane has a molecular weight of 432.73 g/mol, XLogP of 7.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (17R)-17-(2-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propane is sourced from PubChem (CID 142521835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).