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

C27H30N2O4 — CID 11453640

IUPAC4-[[(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
SMILESCOc1cc2c(cc1O)/C(=N/OCc1ccc(C#N)cc1)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C27H30N2O4/c1-27-10-9-18-19-13-25(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/h3-6,12-13,18,20,22,26,30-31H,7-11,15H2,1-2H3/b29-23+/t18-,20-,22+,26+,27+/m1/s1
InChIKeyZQPURKRLERTGLB-PCKPJYKVSA-N
MW446.55 g/mol
LogP4.87
Rot. Bonds4

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,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 (PubChem CID 11453640) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID11453640
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name4-[[(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
SMILESCOc1cc2c(cc1O)/C(=N/OCc1ccc(C#N)cc1)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C27H30N2O4/c1-27-10-9-18-19-13-25(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/h3-6,12-13,18,20,22,26,30-31H,7-11,15H2,1-2H3/b29-23+/t18-,20-,22+,26+,27+/m1/s1
InChIKeyZQPURKRLERTGLB-PCKPJYKVSA-N
XLogP4.87
TPSA95.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[[[(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
CID 87849872
(8R,9S,13S,14S)-2-methoxy-13-methyl-6-[[4-(trifluoromethoxy)phenyl]methoxyimino]-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 152759235
(8R,9S,13S,14S)-2-methoxy-13-methyl-6-[[4-(trifluoromethylsulfanyl)phenyl]methoxyimino]-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 152759236
(8R,9S,13S,14S,17S)-6-(2,1,3-benzoxadiazol-5-ylmethoxyimino)-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 87728659
(6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-[(3-nitrophenyl)methoxyimino]-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 11294263
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
(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
(13S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 54289334
(8R,9S,13S,14S)-2-methoxy-13-methyl-6-(2-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 152759214
(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 87849132
(6E,8R,9S,13S,14S,17S)-2-methoxy-13-methyl-6-(3-nitrophenoxy)imino-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 140519817
(6Z,8S,9S,13R,14R,17S)-2-ethoxy-6-hydroxyimino-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 93475837

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?
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 (CID 11453640) 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.
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?
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 is 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.
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?
The InChIKey is ZQPURKRLERTGLB-PCKPJYKVSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-27-10-9-18-19-13-25(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/h3-6,12-13,18,20,22,26,30-31H,7-11,15H2,1-2H3/b29-23+/t18-,20-,22+,26+,27+/m1/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,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 has a molecular weight of 446.55 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 11453640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).