4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;4-[[(E)-[(8R,9S,13S,14S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;(8R,9S,13S,14S)-2-methoxy-17-[(4-methoxyphenoxy)methylimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(8R,9S,13S,14S,17E)-17-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

C107H123N7O15 — CID 172985369

About 4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;4-[[(E)-[(8R,9S,13S,14S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;(8R,9S,13S,14S)-2-methoxy-17-[(4-methoxyphenoxy)methylimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(8R,9S,13S,14S,17E)-17-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;4-[[(E)-[(8R,9S,13S,14S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;(8R,9S,13S,14S)-2-methoxy-17-[(4-methoxyphenoxy)methylimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(8R,9S,13S,14S,17E)-17-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 172985369) has the molecular formula C107H123N7O15 and a molecular weight of 1747.19 g/mol. Its IUPAC name is 4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;4-[[(E)-[(8R,9S,13S,14S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;(8R,9S,13S,14S)-2-methoxy-17-[(4-methoxyphenoxy)methylimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(8R,9S,13S,14S,17E)-17-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: 4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;4-[[(E)-[(8R,9S,13S,14S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;(8R,9S,13S,14S)-2-methoxy-17-[(4-methoxyphenoxy)methylimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(8R,9S,13S,14S,17E)-17-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 172985369
• Molecular Formula: C107H123N7O15
• Molecular Weight: 1747.19 g/mol
• Exact Mass: 1745.91
• IUPAC Name: 4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;4-[[(E)-[(8R,9S,13S,14S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;(8R,9S,13S,14S)-2-methoxy-17-[(4-methoxyphenoxy)methylimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(8R,9S,13S,14S,17E)-17-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
• SMILES: COc1cc2c(cc1O)/C(=N/OCc1ccc(C#N)cc1)C[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12.COc1cc2c(cc1O)/C(=N/OCc1ccc(C#N)cc1)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.COc1ccc(CO/N=C2\CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1.COc1ccc(OCN=C2CC[C@H]3[C@@H]4CCc5cc(O)c(OC)cc5[C@H]4CC[C@]23C)cc1
• InChI: InChI=1S/C27H29N3O4.C27H30N2O4.C27H33NO4.C26H31NO3/c1-27-10-9-18-19-13-25(33-2)24(31)12-21(19)23(11-20(18)22(27)7-8-26(27)29-32)30-34-15-17-5-3-16(14-28)4-6-17;1-27-10-9-18-19-13-25(32-2)24(30)12-21(19)23(11-20(18)22(27)7-8-26(27)31)29-33-15-17-5-3-16(14-28)4-6-17;1-27-13-12-20-21(9-4-17-14-24(29)25(31-3)15-22(17)20)23(27)10-11-26(27)28-16-32-19-7-5-18(30-2)6-8-19;1-26-14-13-22-21-10-6-19(28)15-18(21)5-9-23(22)24(26)11-12-25(26)27-30-16-17-3-7-20(29-2)8-4-17/h3-6,12-13,18,20,22,31-32H,7-11,15H2,1-2H3;3-6,12-13,18,20,22,26,30-31H,7-11,15H2,1-2H3;5-8,14-15,20-21,23,29H,4,9-13,16H2,1-3H3;3-4,6-8,10,15,22-24,28H,5,9,11-14,16H2,1-2H3/b29-26+,30-23+;29-23+;;27-25+/t18-,20-,22+,27+;18-,20-,22+,26+,27+;20-,21+,23-,27-;22-,23-,24+,26+/m1101/s1
• InChIKey: PPTSJUKGPKAJOA-XVHBDFKKSA-N
• XLogP: 21.78
• TPSA: 313.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1747.19
LogP ≤ 5	21.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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 4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;4-[[(E)-[(8R,9S,13S,14S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;(8R,9S,13S,14S)-2-methoxy-17-[(4-methoxyphenoxy)methylimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(8R,9S,13S,14S,17E)-17-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of 4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;4-[[(E)-[(8R,9S,13S,14S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;(8R,9S,13S,14S)-2-methoxy-17-[(4-methoxyphenoxy)methylimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(8R,9S,13S,14S,17E)-17-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 172985369) is 4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;4-[[(E)-[(8R,9S,13S,14S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;(8R,9S,13S,14S)-2-methoxy-17-[(4-methoxyphenoxy)methylimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(8R,9S,13S,14S,17E)-17-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for 4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;4-[[(E)-[(8R,9S,13S,14S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;(8R,9S,13S,14S)-2-methoxy-17-[(4-methoxyphenoxy)methylimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(8R,9S,13S,14S,17E)-17-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for 4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;4-[[(E)-[(8R,9S,13S,14S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;(8R,9S,13S,14S)-2-methoxy-17-[(4-methoxyphenoxy)methylimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(8R,9S,13S,14S,17E)-17-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is COc1cc2c(cc1O)/C(=N/OCc1ccc(C#N)cc1)C[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/O)CC[C@@H]12.COc1cc2c(cc1O)/C(=N/OCc1ccc(C#N)cc1)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.COc1ccc(CO/N=C2\CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1.COc1ccc(OCN=C2CC[C@H]3[C@@H]4CCc5cc(O)c(OC)cc5[C@H]4CC[C@]23C)cc1.

What is the InChIKey of 4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;4-[[(E)-[(8R,9S,13S,14S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;(8R,9S,13S,14S)-2-methoxy-17-[(4-methoxyphenoxy)methylimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(8R,9S,13S,14S,17E)-17-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is PPTSJUKGPKAJOA-XVHBDFKKSA-N. The full InChI is InChI=1S/C27H29N3O4.C27H30N2O4.C27H33NO4.C26H31NO3/c1-27-10-9-18-19-13-25(33-2)24(31)12-21(19)23(11-20(18)22(27)7-8-26(27)29-32)30-34-15-17-5-3-16(14-28)4-6-17;1-27-10-9-18-19-13-25(32-2)24(30)12-21(19)23(11-20(18)22(27)7-8-26(27)31)29-33-15-17-5-3-16(14-28)4-6-17;1-27-13-12-20-21(9-4-17-14-24(29)25(31-3)15-22(17)20)23(27)10-11-26(27)28-16-32-19-7-5-18(30-2)6-8-19;1-26-14-13-22-21-10-6-19(28)15-18(21)5-9-23(22)24(26)11-12-25(26)27-30-16-17-3-7-20(29-2)8-4-17/h3-6,12-13,18,20,22,31-32H,7-11,15H2,1-2H3;3-6,12-13,18,20,22,26,30-31H,7-11,15H2,1-2H3;5-8,14-15,20-21,23,29H,4,9-13,16H2,1-3H3;3-4,6-8,10,15,22-24,28H,5,9,11-14,16H2,1-2H3/b29-26+,30-23+;29-23+;;27-25+/t18-,20-,22+,27+;18-,20-,22+,26+,27+;20-,21+,23-,27-;22-,23-,24+,26+/m1101/s1.

What are the key properties of 4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;4-[[(E)-[(8R,9S,13S,14S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;(8R,9S,13S,14S)-2-methoxy-17-[(4-methoxyphenoxy)methylimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(8R,9S,13S,14S,17E)-17-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?

4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;4-[[(E)-[(8R,9S,13S,14S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;(8R,9S,13S,14S)-2-methoxy-17-[(4-methoxyphenoxy)methylimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(8R,9S,13S,14S,17E)-17-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 1747.19 g/mol, XLogP of 21.78, 17 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;4-[[(E)-[(8R,9S,13S,14S,17E)-3-hydroxy-17-hydroxyimino-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-ylidene]amino]oxymethyl]benzonitrile;(8R,9S,13S,14S)-2-methoxy-17-[(4-methoxyphenoxy)methylimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol;(8R,9S,13S,14S,17E)-17-[(4-methoxyphenyl)methoxyimino]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 172985369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).