(6E,8R,9S,13S,14S,17E)-17-hydroxyimino-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol

C26H29N3O6 — CID 59013604

About (6E,8R,9S,13S,14S,17E)-17-hydroxyimino-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol

(6E,8R,9S,13S,14S,17E)-17-hydroxyimino-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 59013604) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is (6E,8R,9S,13S,14S,17E)-17-hydroxyimino-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (6E,8R,9S,13S,14S,17E)-17-hydroxyimino-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 59013604
• Molecular Formula: C26H29N3O6
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.21
• IUPAC Name: (6E,8R,9S,13S,14S,17E)-17-hydroxyimino-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol
• SMILES: COc1cc2c(cc1O)/C(=N/OCc1cccc([N+](=O)[O-])c1)C[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12
• InChI: InChI=1S/C26H29N3O6/c1-26-9-8-17-18-13-24(34-2)23(30)12-20(18)22(11-19(17)21(26)6-7-25(26)27-31)28-35-14-15-4-3-5-16(10-15)29(32)33/h3-5,10,12-13,17,19,21,30-31H,6-9,11,14H2,1-2H3/b27-25+,28-22+/t17-,19-,21+,26+/m1/s1
• InChIKey: QDAXFPUDUFFQRE-DAXKBDNOSA-N
• XLogP: 5.37
• TPSA: 126.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E,8R,9S,13S,14S,17E)-17-hydroxyimino-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (6E,8R,9S,13S,14S,17E)-17-hydroxyimino-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol (CID 59013604) is (6E,8R,9S,13S,14S,17E)-17-hydroxyimino-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (6E,8R,9S,13S,14S,17E)-17-hydroxyimino-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (6E,8R,9S,13S,14S,17E)-17-hydroxyimino-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol is COc1cc2c(cc1O)/C(=N/OCc1cccc([N+](=O)[O-])c1)C[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12.

What is the InChIKey of (6E,8R,9S,13S,14S,17E)-17-hydroxyimino-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is QDAXFPUDUFFQRE-DAXKBDNOSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-26-9-8-17-18-13-24(34-2)23(30)12-20(18)22(11-19(17)21(26)6-7-25(26)27-31)28-35-14-15-4-3-5-16(10-15)29(32)33/h3-5,10,12-13,17,19,21,30-31H,6-9,11,14H2,1-2H3/b27-25+,28-22+/t17-,19-,21+,26+/m1/s1.

What are the key properties of (6E,8R,9S,13S,14S,17E)-17-hydroxyimino-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol?

(6E,8R,9S,13S,14S,17E)-17-hydroxyimino-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 479.53 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,8R,9S,13S,14S,17E)-17-hydroxyimino-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 59013604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).