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

C31H41NO6 — CID 10346709

IUPAC[(3S,10R,13S,16E,17E)-17-hydroxyimino-10,13-dimethyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCOc1cc(/C=C2\CC3C4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)C4CC[C@]3(C)\C2=N\O)cc(OC)c1OC
InChIInChI=1S/C31H41NO6/c1-18(33)38-22-9-11-30(2)21(17-22)7-8-23-24(30)10-12-31(3)25(23)16-20(29(31)32-34)13-19-14-26(35-4)28(37-6)27(15-19)36-5/h7,13-15,22-25,34H,8-12,16-17H2,1-6H3/b20-13+,32-29+/t22-,23?,24?,25?,30-,31-/m0/s1
InChIKeyDHMSZZBPGVEVKA-MRVJZEQQSA-N
MW523.67 g/mol
LogP6.43
Rot. Bonds5

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

[(3S,10R,13S,16E,17E)-17-hydroxyimino-10,13-dimethyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 10346709) has the molecular formula C31H41NO6 and a molecular weight of 523.67 g/mol. Its IUPAC name is [(3S,10R,13S,16E,17E)-17-hydroxyimino-10,13-dimethyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,10R,13S,16E,17E)-17-hydroxyimino-10,13-dimethyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID10346709
Molecular FormulaC31H41NO6
Molecular Weight523.67 g/mol
Exact Mass523.29
IUPAC Name[(3S,10R,13S,16E,17E)-17-hydroxyimino-10,13-dimethyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCOc1cc(/C=C2\CC3C4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)C4CC[C@]3(C)\C2=N\O)cc(OC)c1OC
InChIInChI=1S/C31H41NO6/c1-18(33)38-22-9-11-30(2)21(17-22)7-8-23-24(30)10-12-31(3)25(23)16-20(29(31)32-34)13-19-14-26(35-4)28(37-6)27(15-19)36-5/h7,13-15,22-25,34H,8-12,16-17H2,1-6H3/b20-13+,32-29+/t22-,23?,24?,25?,30-,31-/m0/s1
InChIKeyDHMSZZBPGVEVKA-MRVJZEQQSA-N
XLogP6.43
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,10R,13S,16E,17E)-17-hydroxyimino-10,13-dimethyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,8R,9R,10S,13R,14R,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 51399641
[(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 51033848
[(3S,8R,9S,10R,13S,14S,16E)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 25179600
[(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 25179035
[(3S,8S,9R,10R,13R,14R,16E)-10,13-dimethyl-16-(naphthalen-2-ylmethylidene)-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124906666
[(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate
CID 139058736
(2E)-2-(3-acetyloxy-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-ylidene)acetic acid
CID 5385954
[(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11326274
[(3S,8S,9S,10R,13S,14S)-17-[(1E,3E)-5-amino-4-cyano-5-oxo-1-(3,4,5-trimethoxyphenyl)penta-1,3-dien-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 177431830
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S,16E,17E)-17-hydroxyimino-10,13-dimethyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,10R,13S,16E,17E)-17-hydroxyimino-10,13-dimethyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 10346709) is [(3S,10R,13S,16E,17E)-17-hydroxyimino-10,13-dimethyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,10R,13S,16E,17E)-17-hydroxyimino-10,13-dimethyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,10R,13S,16E,17E)-17-hydroxyimino-10,13-dimethyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is COc1cc(/C=C2\CC3C4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)C4CC[C@]3(C)\C2=N\O)cc(OC)c1OC.
What is the InChIKey of [(3S,10R,13S,16E,17E)-17-hydroxyimino-10,13-dimethyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is DHMSZZBPGVEVKA-MRVJZEQQSA-N. The full InChI is InChI=1S/C31H41NO6/c1-18(33)38-22-9-11-30(2)21(17-22)7-8-23-24(30)10-12-31(3)25(23)16-20(29(31)32-34)13-19-14-26(35-4)28(37-6)27(15-19)36-5/h7,13-15,22-25,34H,8-12,16-17H2,1-6H3/b20-13+,32-29+/t22-,23?,24?,25?,30-,31-/m0/s1.
What are the key properties of [(3S,10R,13S,16E,17E)-17-hydroxyimino-10,13-dimethyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,10R,13S,16E,17E)-17-hydroxyimino-10,13-dimethyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 523.67 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13S,16E,17E)-17-hydroxyimino-10,13-dimethyl-16-[(3,4,5-trimethoxyphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 10346709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).