[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

C24H27ClF2O5 — CID 22815973

IUPAC[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
SMILESCC(=O)OCC(=O)C1=C(C)C[C@H]2[C@@H]3[C@H](Cl)[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C
InChIInChI=1S/C24H27ClF2O5/c1-11-7-14-19-20(25)21(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/h5-6,8,14,17,19-21,31H,7,9-10H2,1-4H3/t14-,17-,19+,20-,21-,22-,23-,24+/m0/s1
InChIKeyHQOMETDPKGHDQK-ZPZJBKQJSA-N
MW468.92 g/mol
LogP3.58
Rot. Bonds3

About [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

[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 (PubChem CID 22815973) has the molecular formula C24H27ClF2O5 and a molecular weight of 468.92 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID22815973
Molecular FormulaC24H27ClF2O5
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC Name[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
SMILESCC(=O)OCC(=O)C1=C(C)C[C@H]2[C@@H]3[C@H](Cl)[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C
InChIInChI=1S/C24H27ClF2O5/c1-11-7-14-19-20(25)21(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/h5-6,8,14,17,19-21,31H,7,9-10H2,1-4H3/t14-,17-,19+,20-,21-,22-,23-,24+/m0/s1
InChIKeyHQOMETDPKGHDQK-ZPZJBKQJSA-N
XLogP3.58
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[2-[(8S,9R,10S,13S,14S,17R)-7-chloro-6,9-difluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70563077
[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
(6S,9R,10S,11S,13S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142271916
[(6S,7S,8S,9R,10S,11S,13S,14S,16S,17S)-7-chloro-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 22815965
[(8S,9R,10S,13S,14S,17R)-7-chloro-6,9-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88760068
[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
[2-[(7R,8S,9R,10S,11S,13S,14S,16R,17R)-17-bromo-7-chloro-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22806096
[2-[(6S,8S,9R,10S,11S,13S,14S)-6,9-difluoro-11-hydroxy-10,13,14-trimethyl-3-oxo-6,7,8,11,12,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 129233278
[2-[(6R,8S,9R,10S,11S,13S,14S,16R,17S)-16-acetyloxy-6,9-difluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 20841886
[2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,14,17-trien-8-yl]-2-oxoethyl] acetate
CID 13022947
[2-[(7R,8R,9R,10S,11S,13S,14S,16R,17S)-16-acetyloxy-7,9-difluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22806038
[2-[16-[(4-chloro-N-hydroxyanilino)methyl]-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 123889484

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC(=O)C1=C(C)C[C@H]2[C@@H]3[C@H](Cl)[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C.
What is the InChIKey of [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?
The InChIKey is HQOMETDPKGHDQK-ZPZJBKQJSA-N. The full InChI is InChI=1S/C24H27ClF2O5/c1-11-7-14-19-20(25)21(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/h5-6,8,14,17,19-21,31H,7,9-10H2,1-4H3/t14-,17-,19+,20-,21-,22-,23-,24+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 468.92 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 22815973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).