[2-[(8R,9R,10S,13S,14S,17S)-7-chlorooxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C24H29ClF2O6 — CID 70563079

IUPAC[2-[(8R,9R,10S,13S,14S,17S)-7-chlorooxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1C(C)C[C@H]2[C@@H]3C(OCl)C(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]12C
InChIInChI=1S/C24H29ClF2O6/c1-11-7-14-19-21(33-25)20(26)15-8-13(29)5-6-23(15,4)24(19,27)17(31)9-22(14,3)18(11)16(30)10-32-12(2)28/h5-6,8,11,14,17-21,31H,7,9-10H2,1-4H3/t11?,14-,17?,18+,19+,20?,21?,22-,23-,24+/m0/s1
InChIKeyVDSODSWGGOIAET-ZXQBYSEJSA-N
MW486.94 g/mol
LogP3.45
Rot. Bonds4

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

[2-[(8R,9R,10S,13S,14S,17S)-7-chlorooxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 70563079) has the molecular formula C24H29ClF2O6 and a molecular weight of 486.94 g/mol. Its IUPAC name is [2-[(8R,9R,10S,13S,14S,17S)-7-chlorooxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8R,9R,10S,13S,14S,17S)-7-chlorooxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID70563079
Molecular FormulaC24H29ClF2O6
Molecular Weight486.94 g/mol
Exact Mass486.16
IUPAC Name[2-[(8R,9R,10S,13S,14S,17S)-7-chlorooxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1C(C)C[C@H]2[C@@H]3C(OCl)C(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]12C
InChIInChI=1S/C24H29ClF2O6/c1-11-7-14-19-21(33-25)20(26)15-8-13(29)5-6-23(15,4)24(19,27)17(31)9-22(14,3)18(11)16(30)10-32-12(2)28/h5-6,8,11,14,17-21,31H,7,9-10H2,1-4H3/t11?,14-,17?,18+,19+,20?,21?,22-,23-,24+/m0/s1
InChIKeyVDSODSWGGOIAET-ZXQBYSEJSA-N
XLogP3.45
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67810741
[2-[(6S,8S,9R,10S,11S,13S,14S,16S,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 171382320
[2-[(6S,8S,9R,10S,11R,13S,14R,16R,17S)-9-chloro-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 124937776
[2-[(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70518265
[2-(6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 77474008
(6R,8S,9R,10S,11R,13S,14S,16S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 99565309
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;tungsten
CID 87673360
[2-[(6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
CID 6454234
(6R,8R,10S,11S,13S,14S,16R,17R)-7-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 68815092
[2-[(6S,7S,8S,9R,10S,11S,13S,14S)-7-chloro-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22815973
(8S,9R,10S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(2-pentoxyacetyl)-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70360360
2-aminobutanoic acid;[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 69106020

Frequently Asked Questions

What is the IUPAC name of [2-[(8R,9R,10S,13S,14S,17S)-7-chlorooxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8R,9R,10S,13S,14S,17S)-7-chlorooxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 70563079) is [2-[(8R,9R,10S,13S,14S,17S)-7-chlorooxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8R,9R,10S,13S,14S,17S)-7-chlorooxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8R,9R,10S,13S,14S,17S)-7-chlorooxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@H]1C(C)C[C@H]2[C@@H]3C(OCl)C(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]12C.
What is the InChIKey of [2-[(8R,9R,10S,13S,14S,17S)-7-chlorooxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is VDSODSWGGOIAET-ZXQBYSEJSA-N. The full InChI is InChI=1S/C24H29ClF2O6/c1-11-7-14-19-21(33-25)20(26)15-8-13(29)5-6-23(15,4)24(19,27)17(31)9-22(14,3)18(11)16(30)10-32-12(2)28/h5-6,8,11,14,17-21,31H,7,9-10H2,1-4H3/t11?,14-,17?,18+,19+,20?,21?,22-,23-,24+/m0/s1.
What are the key properties of [2-[(8R,9R,10S,13S,14S,17S)-7-chlorooxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8R,9R,10S,13S,14S,17S)-7-chlorooxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 486.94 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8R,9R,10S,13S,14S,17S)-7-chlorooxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 70563079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).