[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate

C27H34ClFO5 — CID 88714572

IUPAC[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
SMILESCCCCC(=O)O[C@]1(C(=O)CCl)CC[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIInChI=1S/C27H34ClFO5/c1-5-6-7-23(33)34-26(22(32)15-28)11-9-18-20-12-16(2)19-13-17(30)8-10-24(19,3)27(20,29)21(31)14-25(18,26)4/h8,10,13,16,18,20H,5-7,9,11-12,14-15H2,1-4H3/t16?,18-,20-,24-,25-,26-,27-/m0/s1
InChIKeyVUNLKAKKXIGCRP-YWQNLOPYSA-N
MW493.02 g/mol
LogP5.09
Rot. Bonds6

About [(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate

[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate (PubChem CID 88714572) has the molecular formula C27H34ClFO5 and a molecular weight of 493.02 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate.

Molecular Properties

Compound Name[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
PubChem CID88714572
Molecular FormulaC27H34ClFO5
Molecular Weight493.02 g/mol
Exact Mass492.21
IUPAC Name[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
SMILESCCCCC(=O)O[C@]1(C(=O)CCl)CC[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C
InChIInChI=1S/C27H34ClFO5/c1-5-6-7-23(33)34-26(22(32)15-28)11-9-18-20-12-16(2)19-13-17(30)8-10-24(19,3)27(20,29)21(31)14-25(18,26)4/h8,10,13,16,18,20H,5-7,9,11-12,14-15H2,1-4H3/t16?,18-,20-,24-,25-,26-,27-/m0/s1
InChIKeyVUNLKAKKXIGCRP-YWQNLOPYSA-N
XLogP5.09
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.02
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(6S,8S,9R,10S,13S,14S,17R)-17-(2-acetyloxyacetyl)-6,9-difluoro-10,13-dimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 134311485
[(1S,2S,8S,10S,11S,14R,15S,17S)-14-(2-chloroacetyl)-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate
CID 57261706
[(8S,9R,10S,13S,14S,16R,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 99565412
[(8S,9R,10S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 99565413
[17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 2792
[(9R,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 24871310
(8S,9R,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;dipropan-2-yl hexanedioate
CID 88731228
[(6S,8S,9R,10S,13S,14S)-17-(2-acetyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 53302059
[(6S,8R,9S,10R,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 53298327
(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;[(8S,9R,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 174817918
9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-17-propanoyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 90909396
[(8S,9R,10S,11S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
CID 88726229

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate?
The IUPAC name of [(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate (CID 88714572) is [(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate.
What is the SMILES notation for [(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate?
The canonical SMILES for [(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate is CCCCC(=O)O[C@]1(C(=O)CCl)CC[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C.
What is the InChIKey of [(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate?
The InChIKey is VUNLKAKKXIGCRP-YWQNLOPYSA-N. The full InChI is InChI=1S/C27H34ClFO5/c1-5-6-7-23(33)34-26(22(32)15-28)11-9-18-20-12-16(2)19-13-17(30)8-10-24(19,3)27(20,29)21(31)14-25(18,26)4/h8,10,13,16,18,20H,5-7,9,11-12,14-15H2,1-4H3/t16?,18-,20-,24-,25-,26-,27-/m0/s1.
What are the key properties of [(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate?
[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate has a molecular weight of 493.02 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate is sourced from PubChem (CID 88714572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).