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

C35H62O2 — CID 123937940

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

1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]nonan-1-ol (PubChem CID 123937940) has the molecular formula C35H62O2 and a molecular weight of 514.88 g/mol. Its IUPAC name is 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]nonan-1-ol.

Molecular Properties

• Compound Name: 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]nonan-1-ol
• PubChem CID: 123937940
• Molecular Formula: C35H62O2
• Molecular Weight: 514.88 g/mol
• Exact Mass: 514.47
• IUPAC Name: 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]nonan-1-ol
• SMILES: CCCCCCCCC(O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1
• InChI: InChI=1S/C35H62O2/c1-6-7-8-9-10-11-16-33(36)37-29-21-23-35(5)28(25-29)17-19-30-31-20-18-27(15-13-12-14-26(2)3)34(31,4)24-22-32(30)35/h17,26-27,29-33,36H,6-16,18-25H2,1-5H3
• InChIKey: PNTPMBSVSMNPKN-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.88
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]nonan-1-ol (CID 123937940) is 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]nonan-1-ol.

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

The canonical SMILES for 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]nonan-1-ol is CCCCCCCCC(O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1.

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

The InChIKey is PNTPMBSVSMNPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O2/c1-6-7-8-9-10-11-16-33(36)37-29-21-23-35(5)28(25-29)17-19-30-31-20-18-27(15-13-12-14-26(2)3)34(31,4)24-22-32(30)35/h17,26-27,29-33,36H,6-16,18-25H2,1-5H3.

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

1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]nonan-1-ol has a molecular weight of 514.88 g/mol, XLogP of 10.24, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]nonan-1-ol is sourced from PubChem (CID 123937940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).