17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C24H38F2O3 — CID 144728569

IUPAC17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOC1CC2(C)C(CCC(F)(F)CO)CCC2C2CC=C3CC(O)CCC3(C)C12
InChIInChI=1S/C24H38F2O3/c1-22-10-9-17(28)12-16(22)4-6-18-19-7-5-15(8-11-24(25,26)14-27)23(19,2)13-20(29-3)21(18)22/h4,15,17-21,27-28H,5-14H2,1-3H3
InChIKeyGBVFOUXOACDWSO-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.96
Rot. Bonds5

About 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 144728569) has the molecular formula C24H38F2O3 and a molecular weight of 412.56 g/mol. Its IUPAC name is 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID144728569
Molecular FormulaC24H38F2O3
Molecular Weight412.56 g/mol
Exact Mass412.28
IUPAC Name17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOC1CC2(C)C(CCC(F)(F)CO)CCC2C2CC=C3CC(O)CCC3(C)C12
InChIInChI=1S/C24H38F2O3/c1-22-10-9-17(28)12-16(22)4-6-18-19-7-5-15(8-11-24(25,26)14-27)23(19,2)13-20(29-3)21(18)22/h4,15,17-21,27-28H,5-14H2,1-3H3
InChIKeyGBVFOUXOACDWSO-UHFFFAOYSA-N
XLogP4.96
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144728545
(13R,17R)-17-(3,3-difluoro-4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144728651
(14S)-17-(3,3-difluoro-4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144728818
(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71509526
(10R)-17-(5-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230544
(3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146180825
(3S,8S,17R)-10,13-dimethyl-17-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170098793
(3S,8S,9S,10R,11S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 145439260
(3S,8S,9S,10R,11S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 145439254
17-(3,3-difluoropropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 178166015
(3S,10R)-10,13-dimethyl-17-(5,5,5-trifluoro-4-hydroxypentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939429
10,13-dimethyl-17-(5,5,5-trifluoro-4-methylpentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 168938901

Frequently Asked Questions

What is the IUPAC name of 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 144728569) is 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is COC1CC2(C)C(CCC(F)(F)CO)CCC2C2CC=C3CC(O)CCC3(C)C12.
What is the InChIKey of 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is GBVFOUXOACDWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F2O3/c1-22-10-9-17(28)12-16(22)4-6-18-19-7-5-15(8-11-24(25,26)14-27)23(19,2)13-20(29-3)21(18)22/h4,15,17-21,27-28H,5-14H2,1-3H3.
What are the key properties of 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 412.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 144728569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).