(8S,9S,11S,13S,14S,17R)-2-(5-chloropentyl)-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C24H34ClFO2 — CID 67970739

IUPAC(8S,9S,11S,13S,14S,17R)-2-(5-chloropentyl)-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](F)[C@@H]3c4cc(CCCCCCl)c(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C24H34ClFO2/c1-23-14-20(26)22-17(19(23)9-10-24(23,2)28)8-7-15-13-21(27)16(12-18(15)22)6-4-3-5-11-25/h12-13,17,19-20,22,27-28H,3-11,14H2,1-2H3/t17-,19-,20-,22-,23-,24+/m0/s1
InChIKeyFRRHFZWYEWEOEZ-JBYPSEEJSA-N
MW408.99 g/mol
LogP5.90
Rot. Bonds5

About (8S,9S,11S,13S,14S,17R)-2-(5-chloropentyl)-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8S,9S,11S,13S,14S,17R)-2-(5-chloropentyl)-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 67970739) has the molecular formula C24H34ClFO2 and a molecular weight of 408.99 g/mol. Its IUPAC name is (8S,9S,11S,13S,14S,17R)-2-(5-chloropentyl)-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9S,11S,13S,14S,17R)-2-(5-chloropentyl)-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID67970739
Molecular FormulaC24H34ClFO2
Molecular Weight408.99 g/mol
Exact Mass408.22
IUPAC Name(8S,9S,11S,13S,14S,17R)-2-(5-chloropentyl)-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](F)[C@@H]3c4cc(CCCCCCl)c(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C24H34ClFO2/c1-23-14-20(26)22-17(19(23)9-10-24(23,2)28)8-7-15-13-21(27)16(12-18(15)22)6-4-3-5-11-25/h12-13,17,19-20,22,27-28H,3-11,14H2,1-2H3/t17-,19-,20-,22-,23-,24+/m0/s1
InChIKeyFRRHFZWYEWEOEZ-JBYPSEEJSA-N
XLogP5.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.99
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,11S,13S,14S,17R)-2-(5-chloropentyl)-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,11S,13S,14S,17R)-2-(5-chloropentyl)-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9S,11S,13S,14S,17R)-2-(5-chloropentyl)-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 67970739) is (8S,9S,11S,13S,14S,17R)-2-(5-chloropentyl)-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,9S,11S,13S,14S,17R)-2-(5-chloropentyl)-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9S,11S,13S,14S,17R)-2-(5-chloropentyl)-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12C[C@H](F)[C@@H]3c4cc(CCCCCCl)c(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(C)O.
What is the InChIKey of (8S,9S,11S,13S,14S,17R)-2-(5-chloropentyl)-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is FRRHFZWYEWEOEZ-JBYPSEEJSA-N. The full InChI is InChI=1S/C24H34ClFO2/c1-23-14-20(26)22-17(19(23)9-10-24(23,2)28)8-7-15-13-21(27)16(12-18(15)22)6-4-3-5-11-25/h12-13,17,19-20,22,27-28H,3-11,14H2,1-2H3/t17-,19-,20-,22-,23-,24+/m0/s1.
What are the key properties of (8S,9S,11S,13S,14S,17R)-2-(5-chloropentyl)-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8S,9S,11S,13S,14S,17R)-2-(5-chloropentyl)-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 408.99 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,11S,13S,14S,17R)-2-(5-chloropentyl)-11-fluoro-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 67970739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).