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

C38H52O2 — CID 58445454

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

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] naphthalene-1-carboxylate (PubChem CID 58445454) has the molecular formula C38H52O2 and a molecular weight of 540.83 g/mol. Its IUPAC name is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] naphthalene-1-carboxylate
• PubChem CID: 58445454
• Molecular Formula: C38H52O2
• Molecular Weight: 540.83 g/mol
• Exact Mass: 540.40
• IUPAC Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] naphthalene-1-carboxylate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)c5cccc6ccccc56)CCC4(C)C3CCC12C
• InChI: InChI=1S/C38H52O2/c1-25(2)10-8-11-26(3)33-18-19-34-32-17-16-28-24-29(20-22-37(28,4)35(32)21-23-38(33,34)5)40-36(39)31-15-9-13-27-12-6-7-14-30(27)31/h6-7,9,12-16,25-26,29,32-35H,8,10-11,17-24H2,1-5H3
• InChIKey: UEVQWQJRDVINMW-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.83
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	0
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 [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] naphthalene-1-carboxylate?

The IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] naphthalene-1-carboxylate (CID 58445454) is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] naphthalene-1-carboxylate.

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

The canonical SMILES for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] naphthalene-1-carboxylate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)c5cccc6ccccc56)CCC4(C)C3CCC12C.

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

The InChIKey is UEVQWQJRDVINMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O2/c1-25(2)10-8-11-26(3)33-18-19-34-32-17-16-28-24-29(20-22-37(28,4)35(32)21-23-38(33,34)5)40-36(39)31-15-9-13-27-12-6-7-14-30(27)31/h6-7,9,12-16,25-26,29,32-35H,8,10-11,17-24H2,1-5H3.

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

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] naphthalene-1-carboxylate has a molecular weight of 540.83 g/mol, XLogP of 10.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] naphthalene-1-carboxylate is sourced from PubChem (CID 58445454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).