2-[4-[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]-2-hydroxybutyl]isoindole-1,3-dione

C39H57NO3 — CID 58785249

About 2-[4-[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]-2-hydroxybutyl]isoindole-1,3-dione

2-[4-[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]-2-hydroxybutyl]isoindole-1,3-dione (PubChem CID 58785249) has the molecular formula C39H57NO3 and a molecular weight of 587.89 g/mol. Its IUPAC name is 2-[4-[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]-2-hydroxybutyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[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]-2-hydroxybutyl]isoindole-1,3-dione
• PubChem CID: 58785249
• Molecular Formula: C39H57NO3
• Molecular Weight: 587.89 g/mol
• Exact Mass: 587.43
• IUPAC Name: 2-[4-[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]-2-hydroxybutyl]isoindole-1,3-dione
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC(O)CN5C(=O)c6ccccc6C5=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C39H57NO3/c1-25(2)9-8-10-26(3)33-17-18-34-32-16-14-28-23-27(19-21-38(28,4)35(32)20-22-39(33,34)5)13-15-29(41)24-40-36(42)30-11-6-7-12-31(30)37(40)43/h6-7,11-12,14,25-27,29,32-35,41H,8-10,13,15-24H2,1-5H3
• InChIKey: RAFTZKQWLPNTDO-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.89
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[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]-2-hydroxybutyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[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]-2-hydroxybutyl]isoindole-1,3-dione (CID 58785249) is 2-[4-[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]-2-hydroxybutyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[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]-2-hydroxybutyl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-[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]-2-hydroxybutyl]isoindole-1,3-dione is CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC(O)CN5C(=O)c6ccccc6C5=O)CCC4(C)C3CCC12C.

What is the InChIKey of 2-[4-[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]-2-hydroxybutyl]isoindole-1,3-dione?

The InChIKey is RAFTZKQWLPNTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57NO3/c1-25(2)9-8-10-26(3)33-17-18-34-32-16-14-28-23-27(19-21-38(28,4)35(32)20-22-39(33,34)5)13-15-29(41)24-40-36(42)30-11-6-7-12-31(30)37(40)43/h6-7,11-12,14,25-27,29,32-35,41H,8-10,13,15-24H2,1-5H3.

What are the key properties of 2-[4-[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]-2-hydroxybutyl]isoindole-1,3-dione?

2-[4-[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]-2-hydroxybutyl]isoindole-1,3-dione has a molecular weight of 587.89 g/mol, XLogP of 9.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[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]-2-hydroxybutyl]isoindole-1,3-dione is sourced from PubChem (CID 58785249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).