[(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

C32H36O3 — CID 124906666

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccc6ccccc6c5)C(=O)[C@]4(C)CC[C@H]32)C1
InChIInChI=1S/C32H36O3/c1-20(33)35-26-12-14-31(2)25(19-26)10-11-27-28(31)13-15-32(3)29(27)18-24(30(32)34)17-21-8-9-22-6-4-5-7-23(22)16-21/h4-10,16-17,26-29H,11-15,18-19H2,1-3H3/b24-17+/t26-,27-,28+,29+,31-,32+/m0/s1
InChIKeyDZYXGWASXRYMFK-KBMRDGIGSA-N
MW468.64 g/mol
LogP7.30
Rot. Bonds2

About [(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

[(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 (PubChem CID 124906666) has the molecular formula C32H36O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124906666
Molecular FormulaC32H36O3
Molecular Weight468.64 g/mol
Exact Mass468.27
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccc6ccccc6c5)C(=O)[C@]4(C)CC[C@H]32)C1
InChIInChI=1S/C32H36O3/c1-20(33)35-26-12-14-31(2)25(19-26)10-11-27-28(31)13-15-32(3)29(27)18-24(30(32)34)17-21-8-9-22-6-4-5-7-23(22)16-21/h4-10,16-17,26-29H,11-15,18-19H2,1-3H3/b24-17+/t26-,27-,28+,29+,31-,32+/m0/s1
InChIKeyDZYXGWASXRYMFK-KBMRDGIGSA-N
XLogP7.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
[(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,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-[[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
[(3R,8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-[(2-methylpyrazol-3-yl)methylidene]-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99567325
[(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,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,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
(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,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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C/C(=C\c5ccc6ccccc6c5)C(=O)[C@]4(C)CC[C@H]32)C1.
What is the InChIKey of [(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?
The InChIKey is DZYXGWASXRYMFK-KBMRDGIGSA-N. The full InChI is InChI=1S/C32H36O3/c1-20(33)35-26-12-14-31(2)25(19-26)10-11-27-28(31)13-15-32(3)29(27)18-24(30(32)34)17-21-8-9-22-6-4-5-7-23(22)16-21/h4-10,16-17,26-29H,11-15,18-19H2,1-3H3/b24-17+/t26-,27-,28+,29+,31-,32+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 468.64 g/mol, XLogP of 7.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124906666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).