[(1Z)-1-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate

C23H28O5 — CID 163203324

IUPAC[(1Z)-1-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate
SMILESCC(=O)O/C(C=O)=C1/CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]12C
InChIInChI=1S/C23H28O5/c1-13(25)28-20(12-24)18-7-6-17-16-5-4-14-10-15(26)8-9-22(14,2)21(16)19(27)11-23(17,18)3/h8-10,12,16-17,19,21,27H,4-7,11H2,1-3H3/b20-18-/t16?,17?,19?,21?,22-,23-/m0/s1
InChIKeyXRKYIGLPYQFMMT-XZXUYUFMSA-N
MW384.47 g/mol
LogP3.28
Rot. Bonds2

About [(1Z)-1-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate

[(1Z)-1-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate (PubChem CID 163203324) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is [(1Z)-1-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[(1Z)-1-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate
PubChem CID163203324
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name[(1Z)-1-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate
SMILESCC(=O)O/C(C=O)=C1/CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]12C
InChIInChI=1S/C23H28O5/c1-13(25)28-20(12-24)18-7-6-17-16-5-4-14-10-15(26)8-9-22(14,2)21(16)19(27)11-23(17,18)3/h8-10,12,16-17,19,21,27H,4-7,11H2,1-3H3/b20-18-/t16?,17?,19?,21?,22-,23-/m0/s1
InChIKeyXRKYIGLPYQFMMT-XZXUYUFMSA-N
XLogP3.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1Z)-1-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate with MolForge

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Related Compounds

9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one;propan-2-one
CID 143213226
(8S,9R,10R,11S,13S,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 125462937
[(1Z)-1-[(8R,9S,10R,13S,14S)-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate
CID 177467717
acetaldehyde;9-hydroxy-11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
CID 143213222
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-3-oxo-17-propanoyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carbaldehyde
CID 163534936
(2R,14S)-16-hydroxy-2,12,14-trimethyltetracyclo[8.6.0.02,7.011,14]hexadeca-3,6-diene-5,13-dione
CID 145003611
[2-[(8R,9S,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51398077
[2-[(8S,9R,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 129009900
[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 129448466
[2-[(8S,9S,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51358329
[2-[(8R,9R,10S,11S,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11865456

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate?
The IUPAC name of [(1Z)-1-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate (CID 163203324) is [(1Z)-1-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate.
What is the SMILES notation for [(1Z)-1-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate?
The canonical SMILES for [(1Z)-1-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate is CC(=O)O/C(C=O)=C1/CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]12C.
What is the InChIKey of [(1Z)-1-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate?
The InChIKey is XRKYIGLPYQFMMT-XZXUYUFMSA-N. The full InChI is InChI=1S/C23H28O5/c1-13(25)28-20(12-24)18-7-6-17-16-5-4-14-10-15(26)8-9-22(14,2)21(16)19(27)11-23(17,18)3/h8-10,12,16-17,19,21,27H,4-7,11H2,1-3H3/b20-18-/t16?,17?,19?,21?,22-,23-/m0/s1.
What are the key properties of [(1Z)-1-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate?
[(1Z)-1-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate has a molecular weight of 384.47 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-[(10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate is sourced from PubChem (CID 163203324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).