(8R,9S,13S,14S,16E)-3-[(4-methoxyphenyl)methoxy]-13-methyl-16-[(4-nitrophenyl)methoxyimino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

C33H34N2O6 — CID 71524995

About (8R,9S,13S,14S,16E)-3-[(4-methoxyphenyl)methoxy]-13-methyl-16-[(4-nitrophenyl)methoxyimino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S,16E)-3-[(4-methoxyphenyl)methoxy]-13-methyl-16-[(4-nitrophenyl)methoxyimino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 71524995) has the molecular formula C33H34N2O6 and a molecular weight of 554.64 g/mol. Its IUPAC name is (8R,9S,13S,14S,16E)-3-[(4-methoxyphenyl)methoxy]-13-methyl-16-[(4-nitrophenyl)methoxyimino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,16E)-3-[(4-methoxyphenyl)methoxy]-13-methyl-16-[(4-nitrophenyl)methoxyimino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 71524995
• Molecular Formula: C33H34N2O6
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.24
• IUPAC Name: (8R,9S,13S,14S,16E)-3-[(4-methoxyphenyl)methoxy]-13-methyl-16-[(4-nitrophenyl)methoxyimino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• SMILES: COc1ccc(COc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)/C(=N/OCc4ccc([N+](=O)[O-])cc4)C[C@@H]23)cc1
• InChI: InChI=1S/C33H34N2O6/c1-33-16-15-28-27-14-12-26(40-19-21-5-10-25(39-2)11-6-21)17-23(27)7-13-29(28)30(33)18-31(32(33)36)34-41-20-22-3-8-24(9-4-22)35(37)38/h3-6,8-12,14,17,28-30H,7,13,15-16,18-20H2,1-2H3/b34-31+/t28-,29-,30+,33+/m1/s1
• InChIKey: FSSANWZYCUHAJI-JZLAWMJYSA-N
• XLogP: 6.79
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 (8R,9S,13S,14S,16E)-3-[(4-methoxyphenyl)methoxy]-13-methyl-16-[(4-nitrophenyl)methoxyimino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,9S,13S,14S,16E)-3-[(4-methoxyphenyl)methoxy]-13-methyl-16-[(4-nitrophenyl)methoxyimino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (CID 71524995) is (8R,9S,13S,14S,16E)-3-[(4-methoxyphenyl)methoxy]-13-methyl-16-[(4-nitrophenyl)methoxyimino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,9S,13S,14S,16E)-3-[(4-methoxyphenyl)methoxy]-13-methyl-16-[(4-nitrophenyl)methoxyimino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,9S,13S,14S,16E)-3-[(4-methoxyphenyl)methoxy]-13-methyl-16-[(4-nitrophenyl)methoxyimino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is COc1ccc(COc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)/C(=N/OCc4ccc([N+](=O)[O-])cc4)C[C@@H]23)cc1.

What is the InChIKey of (8R,9S,13S,14S,16E)-3-[(4-methoxyphenyl)methoxy]-13-methyl-16-[(4-nitrophenyl)methoxyimino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is FSSANWZYCUHAJI-JZLAWMJYSA-N. The full InChI is InChI=1S/C33H34N2O6/c1-33-16-15-28-27-14-12-26(40-19-21-5-10-25(39-2)11-6-21)17-23(27)7-13-29(28)30(33)18-31(32(33)36)34-41-20-22-3-8-24(9-4-22)35(37)38/h3-6,8-12,14,17,28-30H,7,13,15-16,18-20H2,1-2H3/b34-31+/t28-,29-,30+,33+/m1/s1.

What are the key properties of (8R,9S,13S,14S,16E)-3-[(4-methoxyphenyl)methoxy]-13-methyl-16-[(4-nitrophenyl)methoxyimino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

(8R,9S,13S,14S,16E)-3-[(4-methoxyphenyl)methoxy]-13-methyl-16-[(4-nitrophenyl)methoxyimino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 554.64 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,16E)-3-[(4-methoxyphenyl)methoxy]-13-methyl-16-[(4-nitrophenyl)methoxyimino]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 71524995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).