[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

C23H27ClF2O6 — CID 70563077

IUPAC[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
SMILESCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C(Cl)C(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C
InChIInChI=1S/C23H27ClF2O6/c1-11(27)32-10-16(30)22(31)7-5-13-17-18(24)19(25)14-8-12(28)4-6-20(14,2)23(17,26)15(29)9-21(13,22)3/h4,6,8,13,15,17-19,29,31H,5,7,9-10H2,1-3H3/t13-,15?,17+,18?,19?,20-,21-,22-,23+/m0/s1
InChIKeyMJOIQKDZGVHHQW-ARJWSXCRSA-N
MW472.91 g/mol
LogP2.39
Rot. Bonds3

About [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

[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 (PubChem CID 70563077) has the molecular formula C23H27ClF2O6 and a molecular weight of 472.91 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID70563077
Molecular FormulaC23H27ClF2O6
Molecular Weight472.91 g/mol
Exact Mass472.15
IUPAC Name[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
SMILESCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C(Cl)C(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C
InChIInChI=1S/C23H27ClF2O6/c1-11(27)32-10-16(30)22(31)7-5-13-17-18(24)19(25)14-8-12(28)4-6-20(14,2)23(17,26)15(29)9-21(13,22)3/h4,6,8,13,15,17-19,29,31H,5,7,9-10H2,1-3H3/t13-,15?,17+,18?,19?,20-,21-,22-,23+/m0/s1
InChIKeyMJOIQKDZGVHHQW-ARJWSXCRSA-N
XLogP2.39
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.91
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[2-[(8R,9R,10S,11S,13S,14R,17R)-9-fluoro-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 51397658
[2-[(9R,11S)-9-fluoro-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 9563
[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
[2-[(8S,9R,10S,13S,14S,17R)-9-chloro-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67810596
(6S,9R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 167164861
(8R,9S,10R,11S,13S,14S,17S)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6713129
[2-[(8S,9R,10S,13S,14S,17R)-9-bromo-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 67810759
[2-[(9R,17R)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 6605
[2-[(8R,9S,10S,11R,13S,14R,17S)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124937910
[2-[(8S,9S,10R,11S,13S,14S,17R)-6,7-dibromo-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 70564544
(6R,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 166024605
[2-[(1R,2S,8S,10S,11R,14R,15R,17R)-14-hydroxy-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 125035407

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C(Cl)C(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C.
What is the InChIKey of [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?
The InChIKey is MJOIQKDZGVHHQW-ARJWSXCRSA-N. The full InChI is InChI=1S/C23H27ClF2O6/c1-11(27)32-10-16(30)22(31)7-5-13-17-18(24)19(25)14-8-12(28)4-6-20(14,2)23(17,26)15(29)9-21(13,22)3/h4,6,8,13,15,17-19,29,31H,5,7,9-10H2,1-3H3/t13-,15?,17+,18?,19?,20-,21-,22-,23+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 472.91 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 70563077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).