(6E,8R,9S,13S,14S,17Z)-17-hydroxyimino-2-methoxy-6-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol

C27H32N2O5 — CID 11476806

About (6E,8R,9S,13S,14S,17Z)-17-hydroxyimino-2-methoxy-6-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol

(6E,8R,9S,13S,14S,17Z)-17-hydroxyimino-2-methoxy-6-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 11476806) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (6E,8R,9S,13S,14S,17Z)-17-hydroxyimino-2-methoxy-6-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (6E,8R,9S,13S,14S,17Z)-17-hydroxyimino-2-methoxy-6-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 11476806
• Molecular Formula: C27H32N2O5
• Molecular Weight: 464.56 g/mol
• Exact Mass: 464.23
• IUPAC Name: (6E,8R,9S,13S,14S,17Z)-17-hydroxyimino-2-methoxy-6-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol
• SMILES: COc1ccc(CO/N=C2\C[C@@H]3[C@H](CC[C@]4(C)/C(=N\O)CC[C@@H]34)c3cc(OC)c(O)cc32)cc1
• InChI: InChI=1S/C27H32N2O5/c1-27-11-10-18-19-14-25(33-3)24(30)13-21(19)23(12-20(18)22(27)8-9-26(27)28-31)29-34-15-16-4-6-17(32-2)7-5-16/h4-7,13-14,18,20,22,30-31H,8-12,15H2,1-3H3/b28-26-,29-23+/t18-,20-,22+,27+/m1/s1
• InChIKey: ZXTJUBOIULDZJJ-MYSOSYIZSA-N
• XLogP: 5.47
• TPSA: 92.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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,17Z)-17-hydroxyimino-2-methoxy-6-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (6E,8R,9S,13S,14S,17Z)-17-hydroxyimino-2-methoxy-6-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol (CID 11476806) is (6E,8R,9S,13S,14S,17Z)-17-hydroxyimino-2-methoxy-6-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (6E,8R,9S,13S,14S,17Z)-17-hydroxyimino-2-methoxy-6-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (6E,8R,9S,13S,14S,17Z)-17-hydroxyimino-2-methoxy-6-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol is COc1ccc(CO/N=C2\C[C@@H]3[C@H](CC[C@]4(C)/C(=N\O)CC[C@@H]34)c3cc(OC)c(O)cc32)cc1.

What is the InChIKey of (6E,8R,9S,13S,14S,17Z)-17-hydroxyimino-2-methoxy-6-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is ZXTJUBOIULDZJJ-MYSOSYIZSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-27-11-10-18-19-14-25(33-3)24(30)13-21(19)23(12-20(18)22(27)8-9-26(27)28-31)29-34-15-16-4-6-17(32-2)7-5-16/h4-7,13-14,18,20,22,30-31H,8-12,15H2,1-3H3/b28-26-,29-23+/t18-,20-,22+,27+/m1/s1.

What are the key properties of (6E,8R,9S,13S,14S,17Z)-17-hydroxyimino-2-methoxy-6-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol?

(6E,8R,9S,13S,14S,17Z)-17-hydroxyimino-2-methoxy-6-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 464.56 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,8R,9S,13S,14S,17Z)-17-hydroxyimino-2-methoxy-6-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 11476806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).