[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

C21H31NO3 — CID 6007600

IUPAC[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1CCC2C3CCC4=C/C(=N/O)CCC4(C)C3CCC12C
InChIInChI=1S/C21H31NO3/c1-13(23)25-19-7-6-17-16-5-4-14-12-15(22-24)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19,24H,4-11H2,1-3H3/b22-15+
InChIKeyHMPWCNANWMGWIQ-PXLXIMEGSA-N
MW345.48 g/mol
LogP4.71
Rot. Bonds1

About [(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 6007600) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is [(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID6007600
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1CCC2C3CCC4=C/C(=N/O)CCC4(C)C3CCC12C
InChIInChI=1S/C21H31NO3/c1-13(23)25-19-7-6-17-16-5-4-14-12-15(22-24)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19,24H,4-11H2,1-3H3/b22-15+
InChIKeyHMPWCNANWMGWIQ-PXLXIMEGSA-N
XLogP4.71
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(3E,8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88584295
methyl 3-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoate
CID 10960993
(3E,8R,9S,10R,13S,14S,17S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 5488209
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;propanoic acid
CID 170337835
[(3E,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(phenylcarbamothioylhydrazinylidene)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 99572749
[(8R,9S,10R,13S,14S,17S)-2-iodo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67781769
[(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 69163622
(NE)-N-[(10R,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 143857905
2-[[(8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 11873285
2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 11873279
(8S,9S,10R,13S,14S,17S)-N-tert-butyl-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 141290382
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] cyclopropanecarboxylate
CID 174470610

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 6007600) is [(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1CCC2C3CCC4=C/C(=N/O)CCC4(C)C3CCC12C.
What is the InChIKey of [(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is HMPWCNANWMGWIQ-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H31NO3/c1-13(23)25-19-7-6-17-16-5-4-14-12-15(22-24)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19,24H,4-11H2,1-3H3/b22-15+.
What are the key properties of [(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 345.48 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 6007600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).