(3E,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-methyl-4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

C26H36N2O4 — CID 90679298

About (3E,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-methyl-4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

(3E,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-methyl-4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 90679298) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is (3E,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-methyl-4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (3E,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-methyl-4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 90679298
• Molecular Formula: C26H36N2O4
• Molecular Weight: 440.58 g/mol
• Exact Mass: 440.27
• IUPAC Name: (3E,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-methyl-4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
• SMILES: Cc1cc([N+](=O)[O-])ccc1O/N=C1\CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C1
• InChI: InChI=1S/C26H36N2O4/c1-16-14-19(28(30)31)5-8-23(16)32-27-18-10-12-25(2)17(15-18)4-6-20-21-7-9-24(29)26(21,3)13-11-22(20)25/h5,8,14,17,20-22,24,29H,4,6-7,9-13,15H2,1-3H3/b27-18+/t17-,20-,21-,22-,24-,25-,26-/m0/s1
• InChIKey: CXXQPGGFVOBNMP-PVGSUHDKSA-N
• XLogP: 6.04
• TPSA: 84.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.58
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (3E,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-methyl-4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of (3E,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-methyl-4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 90679298) is (3E,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-methyl-4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (3E,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-methyl-4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (3E,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-methyl-4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is Cc1cc([N+](=O)[O-])ccc1O/N=C1\CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]32)C1.

What is the InChIKey of (3E,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-methyl-4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?

The InChIKey is CXXQPGGFVOBNMP-PVGSUHDKSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-16-14-19(28(30)31)5-8-23(16)32-27-18-10-12-25(2)17(15-18)4-6-20-21-7-9-24(29)26(21,3)13-11-22(20)25/h5,8,14,17,20-22,24,29H,4,6-7,9-13,15H2,1-3H3/b27-18+/t17-,20-,21-,22-,24-,25-,26-/m0/s1.

What are the key properties of (3E,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-methyl-4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?

(3E,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-methyl-4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 440.58 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(2-methyl-4-nitrophenoxy)imino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 90679298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).