N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ylidene]nitramide

C27H46N2O2 — CID 4301690

About N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ylidene]nitramide

N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ylidene]nitramide (PubChem CID 4301690) has the molecular formula C27H46N2O2 and a molecular weight of 430.68 g/mol. Its IUPAC name is N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ylidene]nitramide.

Molecular Properties

• Compound Name: N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ylidene]nitramide
• PubChem CID: 4301690
• Molecular Formula: C27H46N2O2
• Molecular Weight: 430.68 g/mol
• Exact Mass: 430.36
• IUPAC Name: N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ylidene]nitramide
• SMILES: CC(C)CCCC(C)C1CCC2C3C(=N[N+](=O)[O-])CC4CCCCC4(C)C3CCC12C
• InChI: InChI=1S/C27H46N2O2/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28-29(30)31/h18-23,25H,6-17H2,1-5H3
• InChIKey: VIIVBTDLDAKMPX-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 55.50 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.68
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ylidene]nitramide?

The IUPAC name of N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ylidene]nitramide (CID 4301690) is N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ylidene]nitramide.

What is the SMILES notation for N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ylidene]nitramide?

The canonical SMILES for N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ylidene]nitramide is CC(C)CCCC(C)C1CCC2C3C(=N[N+](=O)[O-])CC4CCCCC4(C)C3CCC12C.

What is the InChIKey of N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ylidene]nitramide?

The InChIKey is VIIVBTDLDAKMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O2/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28-29(30)31/h18-23,25H,6-17H2,1-5H3.

What are the key properties of N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ylidene]nitramide?

N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ylidene]nitramide has a molecular weight of 430.68 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-ylidene]nitramide is sourced from PubChem (CID 4301690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).