17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C24H40F2O3 — CID 145061990

IUPAC17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOC1CC2(C)C(CCC(F)(F)CO)CCC2C2CCC3CC(O)CCC3(C)C12
InChIInChI=1S/C24H40F2O3/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/h15-21,27-28H,4-14H2,1-3H3
InChIKeyUSDHKXUXKPOJNR-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.04
Rot. Bonds5

About 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 145061990) has the molecular formula C24H40F2O3 and a molecular weight of 414.58 g/mol. Its IUPAC name is 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID145061990
Molecular FormulaC24H40F2O3
Molecular Weight414.58 g/mol
Exact Mass414.29
IUPAC Name17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOC1CC2(C)C(CCC(F)(F)CO)CCC2C2CCC3CC(O)CCC3(C)C12
InChIInChI=1S/C24H40F2O3/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/h15-21,27-28H,4-14H2,1-3H3
InChIKeyUSDHKXUXKPOJNR-UHFFFAOYSA-N
XLogP5.04
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(8S)-17-(4-hydroxy-4-methylpentyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166720382
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
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-11-methoxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol
CID 86731984
(3R,8S,9S,10S,11S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 154243881
(8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 141216400
17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 3603882
10,13-dimethyl-17-(6,6,6-trifluorohexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230760
(5R)-10,13-dimethyl-17-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167251742
(3R,5R,8S,9S,10S,11S,13S,14S,17S)-11-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 121369468
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 579941
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 22216290
(3S,5S,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 11551321

Frequently Asked Questions

What is the IUPAC name of 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 145061990) is 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is COC1CC2(C)C(CCC(F)(F)CO)CCC2C2CCC3CC(O)CCC3(C)C12.
What is the InChIKey of 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is USDHKXUXKPOJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40F2O3/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/h15-21,27-28H,4-14H2,1-3H3.
What are the key properties of 17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
17-(3,3-difluoro-4-hydroxybutyl)-11-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 414.58 g/mol, XLogP of 5.04, 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-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 145061990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).