ethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol

C32H61F3O2 — CID 178033683

IUPACethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol
SMILESCC.CCC1CCC2(C)C(CCC3C2CCC2(C)C3CC[C@@H]2CCCC[C@H](C)C(F)(F)F)C1.CO.CO
InChIInChI=1S/C28H47F3.C2H6.2CH4O/c1-5-20-14-16-27(4)22(18-20)10-12-23-24-13-11-21(26(24,3)17-15-25(23)27)9-7-6-8-19(2)28(29,30)31;3*1-2/h19-25H,5-18H2,1-4H3;1-2H3;2*2H,1H3/t19-,20?,21-,22?,23?,24?,25?,26?,27?;;;/m0.../s1
InChIKeyBBWXREOWOPLQCR-SZPUYVJISA-N
MW534.83 g/mol
LogP9.67
Rot. Bonds6

About ethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol

ethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol (PubChem CID 178033683) has the molecular formula C32H61F3O2 and a molecular weight of 534.83 g/mol. Its IUPAC name is ethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol.

Molecular Properties

Compound Nameethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol
PubChem CID178033683
Molecular FormulaC32H61F3O2
Molecular Weight534.83 g/mol
Exact Mass534.46
IUPAC Nameethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol
SMILESCC.CCC1CCC2(C)C(CCC3C2CCC2(C)C3CC[C@@H]2CCCC[C@H](C)C(F)(F)F)C1.CO.CO
InChIInChI=1S/C28H47F3.C2H6.2CH4O/c1-5-20-14-16-27(4)22(18-20)10-12-23-24-13-11-21(26(24,3)17-15-25(23)27)9-7-6-8-19(2)28(29,30)31;3*1-2/h19-25H,5-18H2,1-4H3;1-2H3;2*2H,1H3/t19-,20?,21-,22?,23?,24?,25?,26?,27?;;;/m0.../s1
InChIKeyBBWXREOWOPLQCR-SZPUYVJISA-N
XLogP9.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.83
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol with MolForge

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Related Compounds

(3S,5R,8S,10S,13R)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol
CID 171642880
3-ethyl-17-hexyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 178033741
ethane;3-ethyl-10,13-dimethyl-17-(3,3,3-trifluoropropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydroxyiodanuidylmethane;methanol
CID 178033688
(3S,8S,13R,17S)-17-[3-(4,4-dimethylcyclohexyl)propyl]-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 170095991
5-[(8S,9S,10S,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]phenanthren-3-yl]pentan-1-ol
CID 123555643
ethane;17-(4-hydroxy-5-methylhexyl)-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 145230763
17-(4-cyclohexylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;fluoroform;methane
CID 142332675
(17S)-17-(3-cyclopentylpropyl)-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 134455217
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
(3S,5S,8R,14S)-3-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 59180767
10,13-dimethyl-17-[3-(4-methylcyclohexyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142332710
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 ethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol?
The IUPAC name of ethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol (CID 178033683) is ethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol.
What is the SMILES notation for ethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol?
The canonical SMILES for ethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol is CC.CCC1CCC2(C)C(CCC3C2CCC2(C)C3CC[C@@H]2CCCC[C@H](C)C(F)(F)F)C1.CO.CO.
What is the InChIKey of ethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol?
The InChIKey is BBWXREOWOPLQCR-SZPUYVJISA-N. The full InChI is InChI=1S/C28H47F3.C2H6.2CH4O/c1-5-20-14-16-27(4)22(18-20)10-12-23-24-13-11-21(26(24,3)17-15-25(23)27)9-7-6-8-19(2)28(29,30)31;3*1-2/h19-25H,5-18H2,1-4H3;1-2H3;2*2H,1H3/t19-,20?,21-,22?,23?,24?,25?,26?,27?;;;/m0.../s1.
What are the key properties of ethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol?
ethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol has a molecular weight of 534.83 g/mol, XLogP of 9.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol is sourced from PubChem (CID 178033683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).