[(3Z,8R,11R,13S,14R,17R)-17-acetyl-17-acetyloxy-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium

C31H38N3O4+ — CID 153347413

IUPAC[(3Z,8R,11R,13S,14R,17R)-17-acetyl-17-acetyloxy-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium
SMILESC#[N+][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)C[C@H](c1ccc(N(C)C)cc1)C1=C3CC/C(=N/O)C=C3CC[C@H]12
InChIInChI=1S/C31H37N3O4/c1-19(35)31(38-20(2)36)16-15-30(32-4)27-14-9-22-17-23(33-37)10-13-25(22)28(27)26(18-29(30,31)3)21-7-11-24(12-8-21)34(5)6/h4,7-8,11-12,17,26-27H,9-10,13-16,18H2,1-3,5-6H3/p+1/b33-23-/t26-,27-,29+,30-,31+/m1/s1
InChIKeyUFQOJUOFHYUGAQ-XZGGJKFPSA-O
MW516.66 g/mol
LogP5.89
Rot. Bonds4

About [(3Z,8R,11R,13S,14R,17R)-17-acetyl-17-acetyloxy-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium

[(3Z,8R,11R,13S,14R,17R)-17-acetyl-17-acetyloxy-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium (PubChem CID 153347413) has the molecular formula C31H38N3O4+ and a molecular weight of 516.66 g/mol. Its IUPAC name is [(3Z,8R,11R,13S,14R,17R)-17-acetyl-17-acetyloxy-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium.

Molecular Properties

Compound Name[(3Z,8R,11R,13S,14R,17R)-17-acetyl-17-acetyloxy-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium
PubChem CID153347413
Molecular FormulaC31H38N3O4+
Molecular Weight516.66 g/mol
Exact Mass516.29
IUPAC Name[(3Z,8R,11R,13S,14R,17R)-17-acetyl-17-acetyloxy-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium
SMILESC#[N+][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)C[C@H](c1ccc(N(C)C)cc1)C1=C3CC/C(=N/O)C=C3CC[C@H]12
InChIInChI=1S/C31H37N3O4/c1-19(35)31(38-20(2)36)16-15-30(32-4)27-14-9-22-17-23(33-37)10-13-25(22)28(27)26(18-29(30,31)3)21-7-11-24(12-8-21)34(5)6/h4,7-8,11-12,17,26-27H,9-10,13-16,18H2,1-3,5-6H3/p+1/b33-23-/t26-,27-,29+,30-,31+/m1/s1
InChIKeyUFQOJUOFHYUGAQ-XZGGJKFPSA-O
XLogP5.89
TPSA83.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3Z,8R,11R,13S,14R,17R)-17-acetyl-17-acetyloxy-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3Z,8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 139543496
[(8R,11S,13S,14R,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 171396031
[(8S,11R,13S,14S,17R)-17-(2-bromoacetyl)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 20761491
[(17R)-17-(2-bromoacetyl)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163529933
[(8S,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-17-propanoyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 68967606
[2-[(8S,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90987563
[(17R)-11-[4-(dimethylamino)phenyl]-17-(1-hydroxyethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 134267760
(8S,11R,13S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 138642914
[(13S,17R)-17-(2-chloroacetyl)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91296286
(1R,2R,12R,14S,15S)-14-bromo-12-[4-(dimethylamino)phenyl]-15-methyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5,10-dien-7-one
CID 10896156
1-[(3E,13S,17S)-11-[4-(dimethylamino)phenyl]-3-methoxyimino-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-ethoxyethanone
CID 59451687
[2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate
CID 20761488

Frequently Asked Questions

What is the IUPAC name of [(3Z,8R,11R,13S,14R,17R)-17-acetyl-17-acetyloxy-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium?
The IUPAC name of [(3Z,8R,11R,13S,14R,17R)-17-acetyl-17-acetyloxy-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium (CID 153347413) is [(3Z,8R,11R,13S,14R,17R)-17-acetyl-17-acetyloxy-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium.
What is the SMILES notation for [(3Z,8R,11R,13S,14R,17R)-17-acetyl-17-acetyloxy-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium?
The canonical SMILES for [(3Z,8R,11R,13S,14R,17R)-17-acetyl-17-acetyloxy-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium is C#[N+][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)C[C@H](c1ccc(N(C)C)cc1)C1=C3CC/C(=N/O)C=C3CC[C@H]12.
What is the InChIKey of [(3Z,8R,11R,13S,14R,17R)-17-acetyl-17-acetyloxy-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium?
The InChIKey is UFQOJUOFHYUGAQ-XZGGJKFPSA-O. The full InChI is InChI=1S/C31H37N3O4/c1-19(35)31(38-20(2)36)16-15-30(32-4)27-14-9-22-17-23(33-37)10-13-25(22)28(27)26(18-29(30,31)3)21-7-11-24(12-8-21)34(5)6/h4,7-8,11-12,17,26-27H,9-10,13-16,18H2,1-3,5-6H3/p+1/b33-23-/t26-,27-,29+,30-,31+/m1/s1.
What are the key properties of [(3Z,8R,11R,13S,14R,17R)-17-acetyl-17-acetyloxy-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium?
[(3Z,8R,11R,13S,14R,17R)-17-acetyl-17-acetyloxy-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium has a molecular weight of 516.66 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,8R,11R,13S,14R,17R)-17-acetyl-17-acetyloxy-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-2,6,7,8,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-14-yl]-methylidyneazanium is sourced from PubChem (CID 153347413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).