10,13-dimethyl-7-methylidene-17-(5,5,5-trifluoro-4-methylpentyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C26H39F3O — CID 142317914

IUPAC10,13-dimethyl-7-methylidene-17-(5,5,5-trifluoro-4-methylpentyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC=C1C=C2CC(O)CCC2(C)C2CCC3(C)C(CCCC(C)C(F)(F)F)CCC3C12
InChIInChI=1S/C26H39F3O/c1-16-14-19-15-20(30)10-12-25(19,4)22-11-13-24(3)18(8-9-21(24)23(16)22)7-5-6-17(2)26(27,28)29/h14,17-18,20-23,30H,1,5-13,15H2,2-4H3
InChIKeyZXQJGXIHWIBPGL-UHFFFAOYSA-N
MW424.59 g/mol
LogP7.46
Rot. Bonds4

About 10,13-dimethyl-7-methylidene-17-(5,5,5-trifluoro-4-methylpentyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

10,13-dimethyl-7-methylidene-17-(5,5,5-trifluoro-4-methylpentyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 142317914) has the molecular formula C26H39F3O and a molecular weight of 424.59 g/mol. Its IUPAC name is 10,13-dimethyl-7-methylidene-17-(5,5,5-trifluoro-4-methylpentyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name10,13-dimethyl-7-methylidene-17-(5,5,5-trifluoro-4-methylpentyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID142317914
Molecular FormulaC26H39F3O
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC Name10,13-dimethyl-7-methylidene-17-(5,5,5-trifluoro-4-methylpentyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC=C1C=C2CC(O)CCC2(C)C2CCC3(C)C(CCCC(C)C(F)(F)F)CCC3C12
InChIInChI=1S/C26H39F3O/c1-16-14-19-15-20(30)10-12-25(19,4)22-11-13-24(3)18(8-9-21(24)23(16)22)7-5-6-17(2)26(27,28)29/h14,17-18,20-23,30H,1,5-13,15H2,2-4H3
InChIKeyZXQJGXIHWIBPGL-UHFFFAOYSA-N
XLogP7.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 10,13-dimethyl-7-methylidene-17-(5,5,5-trifluoro-4-methylpentyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

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
(3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 143014798
(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
(17S)-10,13-dimethyl-17-(4-methylhex-5-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145061972
(17S)-17-(4-hydroxyhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166170886
ethane;17-(4-hydroxyhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230610
10,13-dimethyl-17-(3-methylbutyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134455184
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
ethane;17-(4-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 166170848
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
10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
CID 178166071

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-7-methylidene-17-(5,5,5-trifluoro-4-methylpentyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of 10,13-dimethyl-7-methylidene-17-(5,5,5-trifluoro-4-methylpentyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 142317914) is 10,13-dimethyl-7-methylidene-17-(5,5,5-trifluoro-4-methylpentyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 10,13-dimethyl-7-methylidene-17-(5,5,5-trifluoro-4-methylpentyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 10,13-dimethyl-7-methylidene-17-(5,5,5-trifluoro-4-methylpentyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is C=C1C=C2CC(O)CCC2(C)C2CCC3(C)C(CCCC(C)C(F)(F)F)CCC3C12.
What is the InChIKey of 10,13-dimethyl-7-methylidene-17-(5,5,5-trifluoro-4-methylpentyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is ZXQJGXIHWIBPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F3O/c1-16-14-19-15-20(30)10-12-25(19,4)22-11-13-24(3)18(8-9-21(24)23(16)22)7-5-6-17(2)26(27,28)29/h14,17-18,20-23,30H,1,5-13,15H2,2-4H3.
What are the key properties of 10,13-dimethyl-7-methylidene-17-(5,5,5-trifluoro-4-methylpentyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
10,13-dimethyl-7-methylidene-17-(5,5,5-trifluoro-4-methylpentyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 424.59 g/mol, XLogP of 7.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-7-methylidene-17-(5,5,5-trifluoro-4-methylpentyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 142317914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).