[(4E,5S,7S,8S,9S,10R,13R,14S,17R)-5-hydroxy-4-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate

C29H49NO4 — CID 23255896

IUPAC[(4E,5S,7S,8S,9S,10R,13R,14S,17R)-5-hydroxy-4-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(O)/C(=N/O)CCC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@H]12
InChIInChI=1S/C29H49NO4/c1-18(2)9-7-10-19(3)21-12-13-22-26-23(14-16-27(21,22)5)28(6)15-8-11-25(30-33)29(28,32)17-24(26)34-20(4)31/h18-19,21-24,26,32-33H,7-17H2,1-6H3/b30-25+/t19-,21-,22+,23+,24+,26+,27-,28-,29-/m1/s1
InChIKeyTZQVDLJGBKPCBT-MJHIVMAKSA-N
MW475.71 g/mol
LogP6.59
Rot. Bonds6

About [(4E,5S,7S,8S,9S,10R,13R,14S,17R)-5-hydroxy-4-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate

[(4E,5S,7S,8S,9S,10R,13R,14S,17R)-5-hydroxy-4-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 23255896) has the molecular formula C29H49NO4 and a molecular weight of 475.71 g/mol. Its IUPAC name is [(4E,5S,7S,8S,9S,10R,13R,14S,17R)-5-hydroxy-4-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(4E,5S,7S,8S,9S,10R,13R,14S,17R)-5-hydroxy-4-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
PubChem CID23255896
Molecular FormulaC29H49NO4
Molecular Weight475.71 g/mol
Exact Mass475.37
IUPAC Name[(4E,5S,7S,8S,9S,10R,13R,14S,17R)-5-hydroxy-4-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(O)/C(=N/O)CCC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@H]12
InChIInChI=1S/C29H49NO4/c1-18(2)9-7-10-19(3)21-12-13-22-26-23(14-16-27(21,22)5)28(6)15-8-11-25(30-33)29(28,32)17-24(26)34-20(4)31/h18-19,21-24,26,32-33H,7-17H2,1-6H3/b30-25+/t19-,21-,22+,23+,24+,26+,27-,28-,29-/m1/s1
InChIKeyTZQVDLJGBKPCBT-MJHIVMAKSA-N
XLogP6.59
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.71
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze [(4E,5S,7S,8S,9S,10R,13R,14S,17R)-5-hydroxy-4-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate 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

[(3S,5S,6Z,8R,9R,10R,13R,14S,17S)-5-hydroxy-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944709
(3R,5S,6Z,8S,9S,10R,13R,14S,17R)-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diol
CID 99600722
(3S,5R,6E,8R,9R,10R,13R,14R,17R)-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5-diol
CID 125030874
[(3R,4S,5R)-4-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 45044282
(8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 57370943
[(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 9496825
[(3S,5R,8R,9R,10R,13R,14R,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944566
[(3S,4S,5S,6R,8S,9S,10R,13R,14S,17R)-4,5,6-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54578329
[(2R,3S,5S,8R,9R,10S,13S,14R,17R)-2-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035313
[(3S,4S,5S,8S,9S,10R,13R,14S,17R)-5-fluoro-4-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10528128
[(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15485581
[(3S,5S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124914346

Frequently Asked Questions

What is the IUPAC name of [(4E,5S,7S,8S,9S,10R,13R,14S,17R)-5-hydroxy-4-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(4E,5S,7S,8S,9S,10R,13R,14S,17R)-5-hydroxy-4-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (CID 23255896) is [(4E,5S,7S,8S,9S,10R,13R,14S,17R)-5-hydroxy-4-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(4E,5S,7S,8S,9S,10R,13R,14S,17R)-5-hydroxy-4-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(4E,5S,7S,8S,9S,10R,13R,14S,17R)-5-hydroxy-4-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is CC(=O)O[C@H]1C[C@@]2(O)/C(=N/O)CCC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@H]12.
What is the InChIKey of [(4E,5S,7S,8S,9S,10R,13R,14S,17R)-5-hydroxy-4-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is TZQVDLJGBKPCBT-MJHIVMAKSA-N. The full InChI is InChI=1S/C29H49NO4/c1-18(2)9-7-10-19(3)21-12-13-22-26-23(14-16-27(21,22)5)28(6)15-8-11-25(30-33)29(28,32)17-24(26)34-20(4)31/h18-19,21-24,26,32-33H,7-17H2,1-6H3/b30-25+/t19-,21-,22+,23+,24+,26+,27-,28-,29-/m1/s1.
What are the key properties of [(4E,5S,7S,8S,9S,10R,13R,14S,17R)-5-hydroxy-4-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
[(4E,5S,7S,8S,9S,10R,13R,14S,17R)-5-hydroxy-4-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 475.71 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,5S,7S,8S,9S,10R,13R,14S,17R)-5-hydroxy-4-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 23255896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).