[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate

C26H34ClFO6 — CID 88801636

IUPAC[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)C(O)Cl)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C26H34ClFO6/c1-5-6-20(31)34-26(21(32)22(27)33)14(2)11-18-17-8-7-15-12-16(29)9-10-23(15,3)25(17,28)19(30)13-24(18,26)4/h9-10,12,14,17-19,22,30,33H,5-8,11,13H2,1-4H3/t14-,17+,18+,19+,22?,23+,24+,25+,26+/m1/s1
InChIKeyWBPQFYDQWBGJTB-JEJCAQHWSA-N
MW497.00 g/mol
LogP3.81
Rot. Bonds5

About [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate

[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate (PubChem CID 88801636) has the molecular formula C26H34ClFO6 and a molecular weight of 497.00 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate.

Molecular Properties

Compound Name[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
PubChem CID88801636
Molecular FormulaC26H34ClFO6
Molecular Weight497.00 g/mol
Exact Mass496.20
IUPAC Name[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)C(O)Cl)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C26H34ClFO6/c1-5-6-20(31)34-26(21(32)22(27)33)14(2)11-18-17-8-7-15-12-16(29)9-10-23(15,3)25(17,28)19(30)13-24(18,26)4/h9-10,12,14,17-19,22,30,33H,5-8,11,13H2,1-4H3/t14-,17+,18+,19+,22?,23+,24+,25+,26+/m1/s1
InChIKeyWBPQFYDQWBGJTB-JEJCAQHWSA-N
XLogP3.81
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate with MolForge

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Related Compounds

[17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 23277346
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 88801674
[(8S,9R,10S,11S,13S,14R,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 125181195
[(8S,9R,10S,13S,14S,17R)-17-(2,2-diiodoacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 88668948
[(11S,16S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 12877435
[(8S,9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 76973521
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 14506513
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-[2-(2-hydroxyethylsulfanyl)acetyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 14506625
(17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 23277212
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 3084694
[2-[(8R,9S,10S,11S,13S,14R,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 124900821
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butanoyloxy-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] hexadecanoate
CID 165367309

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The IUPAC name of [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate (CID 88801636) is [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate.
What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The canonical SMILES for [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate is CCCC(=O)O[C@]1(C(=O)C(O)Cl)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The InChIKey is WBPQFYDQWBGJTB-JEJCAQHWSA-N. The full InChI is InChI=1S/C26H34ClFO6/c1-5-6-20(31)34-26(21(32)22(27)33)14(2)11-18-17-8-7-15-12-16(29)9-10-23(15,3)25(17,28)19(30)13-24(18,26)4/h9-10,12,14,17-19,22,30,33H,5-8,11,13H2,1-4H3/t14-,17+,18+,19+,22?,23+,24+,25+,26+/m1/s1.
What are the key properties of [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate?
[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate has a molecular weight of 497.00 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate is sourced from PubChem (CID 88801636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).