[2-[(8R,9S,10S,13S,14S,17S)-16-chloro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C23H33ClO4 — CID 70355322

IUPAC[2-[(8R,9S,10S,13S,14S,17S)-16-chloro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1C(Cl)C[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H33ClO4/c1-13(25)28-12-20(27)21-19(24)11-18-16-5-4-14-10-15(26)6-8-22(14,2)17(16)7-9-23(18,21)3/h14,16-19,21H,4-12H2,1-3H3/t14?,16-,17+,18+,19?,21-,22+,23+/m1/s1
InChIKeyBCRKBNZMBJKCQB-AKBIFEIXSA-N
MW408.97 g/mol
LogP4.56
Rot. Bonds3

About [2-[(8R,9S,10S,13S,14S,17S)-16-chloro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8R,9S,10S,13S,14S,17S)-16-chloro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 70355322) has the molecular formula C23H33ClO4 and a molecular weight of 408.97 g/mol. Its IUPAC name is [2-[(8R,9S,10S,13S,14S,17S)-16-chloro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8R,9S,10S,13S,14S,17S)-16-chloro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID70355322
Molecular FormulaC23H33ClO4
Molecular Weight408.97 g/mol
Exact Mass408.21
IUPAC Name[2-[(8R,9S,10S,13S,14S,17S)-16-chloro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1C(Cl)C[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H33ClO4/c1-13(25)28-12-20(27)21-19(24)11-18-16-5-4-14-10-15(26)6-8-22(14,2)17(16)7-9-23(18,21)3/h14,16-19,21H,4-12H2,1-3H3/t14?,16-,17+,18+,19?,21-,22+,23+/m1/s1
InChIKeyBCRKBNZMBJKCQB-AKBIFEIXSA-N
XLogP4.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.97
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(8R,9S,10S,13S,14S,17S)-16-chloro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(5S,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125032362
[2-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3804973
[2-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11876475
[2-[(5S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 46397451
[2-[(8S,9S,10S,13S,14S,17S)-11-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355711
(5R,8R,9R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71051776
(5R,8S,9R,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124897035
(8R,9R,10S,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67024951
[(5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875947
(10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 540888
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572

Frequently Asked Questions

What is the IUPAC name of [2-[(8R,9S,10S,13S,14S,17S)-16-chloro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8R,9S,10S,13S,14S,17S)-16-chloro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 70355322) is [2-[(8R,9S,10S,13S,14S,17S)-16-chloro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8R,9S,10S,13S,14S,17S)-16-chloro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8R,9S,10S,13S,14S,17S)-16-chloro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@H]1C(Cl)C[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [2-[(8R,9S,10S,13S,14S,17S)-16-chloro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is BCRKBNZMBJKCQB-AKBIFEIXSA-N. The full InChI is InChI=1S/C23H33ClO4/c1-13(25)28-12-20(27)21-19(24)11-18-16-5-4-14-10-15(26)6-8-22(14,2)17(16)7-9-23(18,21)3/h14,16-19,21H,4-12H2,1-3H3/t14?,16-,17+,18+,19?,21-,22+,23+/m1/s1.
What are the key properties of [2-[(8R,9S,10S,13S,14S,17S)-16-chloro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8R,9S,10S,13S,14S,17S)-16-chloro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 408.97 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8R,9S,10S,13S,14S,17S)-16-chloro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 70355322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).