[(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

C30H38N2O4 — CID 139543496

IUPAC[(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
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N\O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C30H38N2O4/c1-18(33)30(36-19(2)34)15-14-27-25-12-8-21-16-22(31-35)9-13-24(21)28(25)26(17-29(27,30)3)20-6-10-23(11-7-20)32(4)5/h6-7,10-11,16,25-27,35H,8-9,12-15,17H2,1-5H3/b31-22-/t25-,26+,27-,29-,30-/m0/s1
InChIKeyJRGOQANVSFMPGM-GJIIYYJBSA-N
MW490.64 g/mol
LogP5.80
Rot. Bonds4

About [(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

[(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 (PubChem CID 139543496) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID139543496
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Name[(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
SMILESCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N\O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C30H38N2O4/c1-18(33)30(36-19(2)34)15-14-27-25-12-8-21-16-22(31-35)9-13-24(21)28(25)26(17-29(27,30)3)20-6-10-23(11-7-20)32(4)5/h6-7,10-11,16,25-27,35H,8-9,12-15,17H2,1-5H3/b31-22-/t25-,26+,27-,29-,30-/m0/s1
InChIKeyJRGOQANVSFMPGM-GJIIYYJBSA-N
XLogP5.80
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 55.80
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,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 with MolForge

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Related Compounds

[(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
[(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
[(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
[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
(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
[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[4-[tert-butyl(dimethyl)silyl]oxybutyl-methylamino]phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 176907319
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
[(11R,13S)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-yl] acetate
CID 123459144

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N\O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is JRGOQANVSFMPGM-GJIIYYJBSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-18(33)30(36-19(2)34)15-14-27-25-12-8-21-16-22(31-35)9-13-24(21)28(25)26(17-29(27,30)3)20-6-10-23(11-7-20)32(4)5/h6-7,10-11,16,25-27,35H,8-9,12-15,17H2,1-5H3/b31-22-/t25-,26+,27-,29-,30-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 490.64 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 139543496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).