[1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate

C25H30O4 — CID 57183640

IUPAC[1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(C=O)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C25H30O4/c1-15(2)23(28)29-22(14-26)21-8-7-19-18-6-5-16-13-17(27)9-11-24(16,3)20(18)10-12-25(19,21)4/h9-11,13-15,18-19H,5-8,12H2,1-4H3/t18-,19-,24-,25-/m0/s1
InChIKeyNIYSNCDDDRTUHB-CWGXUGAXSA-N
MW394.51 g/mol
LogP4.87
Rot. Bonds3

About [1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate

[1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate (PubChem CID 57183640) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is [1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate
PubChem CID57183640
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name[1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(C=O)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C25H30O4/c1-15(2)23(28)29-22(14-26)21-8-7-19-18-6-5-16-13-17(27)9-11-24(16,3)20(18)10-12-25(19,21)4/h9-11,13-15,18-19H,5-8,12H2,1-4H3/t18-,19-,24-,25-/m0/s1
InChIKeyNIYSNCDDDRTUHB-CWGXUGAXSA-N
XLogP4.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate with MolForge

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Related Compounds

(10S,13S)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 45280563
2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethyl acetate
CID 56637100
(8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
CID 124762025
2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanamide
CID 18598148
(8S,10S,13S,14S,17S)-17-(2-hydroxypropanoyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 140995342
2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 22790502
(8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;but-2-enedioic acid
CID 67664147
(8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-16-methylidene-7,8,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22809882
[2-[(10R,13R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 176540299
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271740
4-[2-[(10S,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 89458730
(8S,10S,13S,14S,16R,17R)-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
CID 11036147

Frequently Asked Questions

What is the IUPAC name of [1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate?
The IUPAC name of [1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate (CID 57183640) is [1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate.
What is the SMILES notation for [1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate?
The canonical SMILES for [1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate is CC(C)C(=O)OC(C=O)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of [1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate?
The InChIKey is NIYSNCDDDRTUHB-CWGXUGAXSA-N. The full InChI is InChI=1S/C25H30O4/c1-15(2)23(28)29-22(14-26)21-8-7-19-18-6-5-16-13-17(27)9-11-24(16,3)20(18)10-12-25(19,21)4/h9-11,13-15,18-19H,5-8,12H2,1-4H3/t18-,19-,24-,25-/m0/s1.
What are the key properties of [1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate?
[1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate has a molecular weight of 394.51 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate is sourced from PubChem (CID 57183640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).