[(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate

C20H25NO4 — CID 56642965

IUPAC[(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)OC1CC2(C)/C(=N\O)CCC2C2CCc3cc(O)ccc3C12
InChIInChI=1S/C20H25NO4/c1-11(22)25-17-10-20(2)16(7-8-18(20)21-24)15-5-3-12-9-13(23)4-6-14(12)19(15)17/h4,6,9,15-17,19,23-24H,3,5,7-8,10H2,1-2H3/b21-18-
InChIKeyWJPDMYDDAMHBSE-UZYVYHOESA-N
MW343.42 g/mol
LogP3.62
Rot. Bonds1

About [(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate

[(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 56642965) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is [(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

Compound Name[(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate
PubChem CID56642965
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name[(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)OC1CC2(C)/C(=N\O)CCC2C2CCc3cc(O)ccc3C12
InChIInChI=1S/C20H25NO4/c1-11(22)25-17-10-20(2)16(7-8-18(20)21-24)15-5-3-12-9-13(23)4-6-14(12)19(15)17/h4,6,9,15-17,19,23-24H,3,5,7-8,10H2,1-2H3/b21-18-
InChIKeyWJPDMYDDAMHBSE-UZYVYHOESA-N
XLogP3.62
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.62
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'}

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Related Compounds

[(8S,9S,11S,13S,14S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate
CID 20845733
[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 22880765
(8S,9S,11S,13S,14S,17Z)-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11-diol
CID 101281744
(8S,9S,13S,14S)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11873009
8-hydroxy-11-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
CID 162852171
(8S,9S,11S,13S,14S)-3,11-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 67896385
4-[[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid
CID 90473124
(8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-phenyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23396844
1-[(8S,9S,11S,13S,14S,17R)-3,11,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125481273
2-[(E)-[(8S,9R,13R,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetic acid
CID 98083554
(8R,9R,13S,14S,17Z)-17-hydrazinylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11893684
N-[(13S)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 91527693

Frequently Asked Questions

What is the IUPAC name of [(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate?
The IUPAC name of [(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate (CID 56642965) is [(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate.
What is the SMILES notation for [(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate?
The canonical SMILES for [(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate is CC(=O)OC1CC2(C)/C(=N\O)CCC2C2CCc3cc(O)ccc3C12.
What is the InChIKey of [(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate?
The InChIKey is WJPDMYDDAMHBSE-UZYVYHOESA-N. The full InChI is InChI=1S/C20H25NO4/c1-11(22)25-17-10-20(2)16(7-8-18(20)21-24)15-5-3-12-9-13(23)4-6-14(12)19(15)17/h4,6,9,15-17,19,23-24H,3,5,7-8,10H2,1-2H3/b21-18-.
What are the key properties of [(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate?
[(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 343.42 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(17Z)-3-hydroxy-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 56642965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).