[(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

C35H49NO5 — CID 25179600

IUPAC[(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
SMILESCCN(CC)CCOc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1OC
InChIInChI=1S/C35H49NO5/c1-7-36(8-2)17-18-40-31-12-9-24(20-32(31)39-6)19-25-21-30-28-11-10-26-22-27(41-23(3)37)13-15-34(26,4)29(28)14-16-35(30,5)33(25)38/h9-10,12,19-20,27-30H,7-8,11,13-18,21-22H2,1-6H3/b25-19+/t27-,28+,29-,30-,34-,35-/m0/s1
InChIKeyGNICQVHYZVEBMX-LZWGEQRWSA-N
MW563.78 g/mol
LogP6.87
Rot. Bonds9

About [(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

[(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 (PubChem CID 25179600) has the molecular formula C35H49NO5 and a molecular weight of 563.78 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID25179600
Molecular FormulaC35H49NO5
Molecular Weight563.78 g/mol
Exact Mass563.36
IUPAC Name[(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
SMILESCCN(CC)CCOc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1OC
InChIInChI=1S/C35H49NO5/c1-7-36(8-2)17-18-40-31-12-9-24(20-32(31)39-6)19-25-21-30-28-11-10-26-22-27(41-23(3)37)13-15-34(26,4)29(28)14-16-35(30,5)33(25)38/h9-10,12,19-20,27-30H,7-8,11,13-18,21-22H2,1-6H3/b25-19+/t27-,28+,29-,30-,34-,35-/m0/s1
InChIKeyGNICQVHYZVEBMX-LZWGEQRWSA-N
XLogP6.87
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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,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
[(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,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,16Z,17S)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 177409399
(3R,8R,9S,10R,13S,14S,16E)-16-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99567185
(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
(10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 91531556
[(16E)-10,13-dimethyl-17-oxo-16-(pyrrolidin-1-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5358289
[(3S,8R,9S,10R,13S,14S)-16-[(1,3-dimethylpyrazol-4-yl)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 171131486
(3S,8S,9R,10R,13R,14R,16Z)-3-hydroxy-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124900335
3-hydroxy-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 2879384

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCN(CC)CCOc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1OC.
What is the InChIKey of [(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?
The InChIKey is GNICQVHYZVEBMX-LZWGEQRWSA-N. The full InChI is InChI=1S/C35H49NO5/c1-7-36(8-2)17-18-40-31-12-9-24(20-32(31)39-6)19-25-21-30-28-11-10-26-22-27(41-23(3)37)13-15-34(26,4)29(28)14-16-35(30,5)33(25)38/h9-10,12,19-20,27-30H,7-8,11,13-18,21-22H2,1-6H3/b25-19+/t27-,28+,29-,30-,34-,35-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 563.78 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 25179600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).