[[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate

C31H38F3NO4 — CID 175255922

IUPAC[[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate
SMILESCCC(=O)OC(=O)N(Cc1cccc(C(F)(F)F)c1)C1CC(=O)C=C2CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C31H38F3NO4/c1-4-27(37)39-28(38)35(18-19-7-5-8-21(15-19)31(32,33)34)26-17-22(36)16-20-10-11-23-24-9-6-13-29(24,2)14-12-25(23)30(20,26)3/h5,7-8,15-16,23-26H,4,6,9-14,17-18H2,1-3H3/t23-,24-,25-,26?,29-,30-/m0/s1
InChIKeyAHHNMJYTSLYEGW-ALPGBOSFSA-N
MW545.64 g/mol
LogP7.48
Rot. Bonds4

About [[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate

[[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate (PubChem CID 175255922) has the molecular formula C31H38F3NO4 and a molecular weight of 545.64 g/mol. Its IUPAC name is [[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate.

Molecular Properties

Compound Name[[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate
PubChem CID175255922
Molecular FormulaC31H38F3NO4
Molecular Weight545.64 g/mol
Exact Mass545.28
IUPAC Name[[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate
SMILESCCC(=O)OC(=O)N(Cc1cccc(C(F)(F)F)c1)C1CC(=O)C=C2CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C31H38F3NO4/c1-4-27(37)39-28(38)35(18-19-7-5-8-21(15-19)31(32,33)34)26-17-22(36)16-20-10-11-23-24-9-6-13-29(24,2)14-12-25(23)30(20,26)3/h5,7-8,15-16,23-26H,4,6,9-14,17-18H2,1-3H3/t23-,24-,25-,26?,29-,30-/m0/s1
InChIKeyAHHNMJYTSLYEGW-ALPGBOSFSA-N
XLogP7.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-6-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-6-ium-7-one
CID 87801034
10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22921688
[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 22810584
(8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69349912
(2R)-N-methyl-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide
CID 146122046
(8S,9S,10S,13S,14S)-2-(fluoromethylsulfanyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 54239813
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-17-propanoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70494403
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride
CID 57025590
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
N-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide
CID 126803408
[(8S,9S,10S,13S,14S)-2,10,13-trimethyl-1-propanoyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] propanoate
CID 21118263
[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154731873

Frequently Asked Questions

What is the IUPAC name of [[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate?
The IUPAC name of [[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate (CID 175255922) is [[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate.
What is the SMILES notation for [[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate?
The canonical SMILES for [[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate is CCC(=O)OC(=O)N(Cc1cccc(C(F)(F)F)c1)C1CC(=O)C=C2CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@]21C.
What is the InChIKey of [[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate?
The InChIKey is AHHNMJYTSLYEGW-ALPGBOSFSA-N. The full InChI is InChI=1S/C31H38F3NO4/c1-4-27(37)39-28(38)35(18-19-7-5-8-21(15-19)31(32,33)34)26-17-22(36)16-20-10-11-23-24-9-6-13-29(24,2)14-12-25(23)30(20,26)3/h5,7-8,15-16,23-26H,4,6,9-14,17-18H2,1-3H3/t23-,24-,25-,26?,29-,30-/m0/s1.
What are the key properties of [[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate?
[[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate has a molecular weight of 545.64 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl] propanoate is sourced from PubChem (CID 175255922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).