4-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(3,5-dinitrophenyl)methyl] butanedioate

C38H56N2O8 — CID 118404367

About 4-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(3,5-dinitrophenyl)methyl] butanedioate

4-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(3,5-dinitrophenyl)methyl] butanedioate (PubChem CID 118404367) has the molecular formula C38H56N2O8 and a molecular weight of 668.87 g/mol. Its IUPAC name is 4-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(3,5-dinitrophenyl)methyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(3,5-dinitrophenyl)methyl] butanedioate
• PubChem CID: 118404367
• Molecular Formula: C38H56N2O8
• Molecular Weight: 668.87 g/mol
• Exact Mass: 668.40
• IUPAC Name: 4-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(3,5-dinitrophenyl)methyl] butanedioate
• SMILES: CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CCC(=O)OCc5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C38H56N2O8/c1-24(2)7-6-8-25(3)32-11-12-33-31-10-9-27-21-30(15-17-37(27,4)34(31)16-18-38(32,33)5)48-36(42)14-13-35(41)47-23-26-19-28(39(43)44)22-29(20-26)40(45)46/h19-20,22,24-25,27,30-34H,6-18,21,23H2,1-5H3
• InChIKey: CZHAPWXSGXMXHK-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 138.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.87
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(3,5-dinitrophenyl)methyl] butanedioate?

The IUPAC name of 4-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(3,5-dinitrophenyl)methyl] butanedioate (CID 118404367) is 4-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(3,5-dinitrophenyl)methyl] butanedioate.

What is the SMILES notation for 4-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(3,5-dinitrophenyl)methyl] butanedioate?

The canonical SMILES for 4-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(3,5-dinitrophenyl)methyl] butanedioate is CC(C)CCCC(C)C1CCC2C3CCC4CC(OC(=O)CCC(=O)OCc5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CCC4(C)C3CCC12C.

What is the InChIKey of 4-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(3,5-dinitrophenyl)methyl] butanedioate?

The InChIKey is CZHAPWXSGXMXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2O8/c1-24(2)7-6-8-25(3)32-11-12-33-31-10-9-27-21-30(15-17-37(27,4)34(31)16-18-38(32,33)5)48-36(42)14-13-35(41)47-23-26-19-28(39(43)44)22-29(20-26)40(45)46/h19-20,22,24-25,27,30-34H,6-18,21,23H2,1-5H3.

What are the key properties of 4-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(3,5-dinitrophenyl)methyl] butanedioate?

4-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(3,5-dinitrophenyl)methyl] butanedioate has a molecular weight of 668.87 g/mol, XLogP of 9.36, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[(3,5-dinitrophenyl)methyl] butanedioate is sourced from PubChem (CID 118404367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).