(8S,13S,14S,17S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C31H41NO4 — CID 123497414

IUPAC(8S,13S,14S,17S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCOCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(c5ccc(OCCN(C)C)cc5)CC4=C3CC[C@]12C
InChIInChI=1S/C31H41NO4/c1-31-14-13-23-24(27(31)11-12-28(31)30(34)19-35-4)10-7-21-17-29(33)26(18-25(21)23)20-5-8-22(9-6-20)36-16-15-32(2)3/h5-6,8-9,17,24,26-28H,7,10-16,18-19H2,1-4H3/t24-,26?,27+,28-,31+/m1/s1
InChIKeyZWPIAOLATIQZEA-GPOORBSRSA-N
MW491.67 g/mol
LogP5.36
Rot. Bonds8

About (8S,13S,14S,17S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,13S,14S,17S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 123497414) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is (8S,13S,14S,17S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,13S,14S,17S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID123497414
Molecular FormulaC31H41NO4
Molecular Weight491.67 g/mol
Exact Mass491.30
IUPAC Name(8S,13S,14S,17S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCOCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(c5ccc(OCCN(C)C)cc5)CC4=C3CC[C@]12C
InChIInChI=1S/C31H41NO4/c1-31-14-13-23-24(27(31)11-12-28(31)30(34)19-35-4)10-7-21-17-29(33)26(18-25(21)23)20-5-8-22(9-6-20)36-16-15-32(2)3/h5-6,8-9,17,24,26-28H,7,10-16,18-19H2,1-4H3/t24-,26?,27+,28-,31+/m1/s1
InChIKeyZWPIAOLATIQZEA-GPOORBSRSA-N
XLogP5.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8S,13S,14S,17S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,13S,14S,17S)-2-(4-acetylphenyl)-17-(2-methoxyethoxy)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91134360
(8S,13S,14S,17S)-17-(2-chloroacetyl)-13-methyl-2-(4-piperidin-1-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 123639855
[(11R,13S,17R)-11-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10166106
(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(2-but-2-ynoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91106162
(8S,13S,14S,17S)-17-hydroxy-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70017337
(8R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7076490
(17R)-17-ethenyl-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54277728
(11S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11306103
5-[4-(17-acetyl-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methylanilino]pentanal
CID 176554429
(8S,11R,13S,14S)-11-[4-(2-hydroxyethoxy)phenyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10525399
(8S,13S,14S)-2-(methoxymethyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54181524
(8S,9S,10R,13S,14S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154418097

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,17S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,13S,14S,17S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 123497414) is (8S,13S,14S,17S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,13S,14S,17S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,13S,14S,17S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is COCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C(c5ccc(OCCN(C)C)cc5)CC4=C3CC[C@]12C.
What is the InChIKey of (8S,13S,14S,17S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is ZWPIAOLATIQZEA-GPOORBSRSA-N. The full InChI is InChI=1S/C31H41NO4/c1-31-14-13-23-24(27(31)11-12-28(31)30(34)19-35-4)10-7-21-17-29(33)26(18-25(21)23)20-5-8-22(9-6-20)36-16-15-32(2)3/h5-6,8-9,17,24,26-28H,7,10-16,18-19H2,1-4H3/t24-,26?,27+,28-,31+/m1/s1.
What are the key properties of (8S,13S,14S,17S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,13S,14S,17S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 491.67 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S,17S)-2-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 123497414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).