2,5,11-trimethyl-14-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)tricyclo[8.7.0.02,7]heptadec-7-en-5-ol

C26H43F3O2 — CID 123145807

IUPAC2,5,11-trimethyl-14-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)tricyclo[8.7.0.02,7]heptadec-7-en-5-ol
SMILESCC(CCC(O)C(F)(F)F)C1CCCC2C(CC=C3CC(C)(O)CCC32C)C(C)CC1
InChIInChI=1S/C26H43F3O2/c1-17(9-13-23(30)26(27,28)29)19-6-5-7-22-21(18(2)8-10-19)12-11-20-16-24(3,31)14-15-25(20,22)4/h11,17-19,21-23,30-31H,5-10,12-16H2,1-4H3
InChIKeyDDGCYCAHZYADRO-UHFFFAOYSA-N
MW444.62 g/mol
LogP7.05
Rot. Bonds4

About 2,5,11-trimethyl-14-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)tricyclo[8.7.0.02,7]heptadec-7-en-5-ol

2,5,11-trimethyl-14-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)tricyclo[8.7.0.02,7]heptadec-7-en-5-ol (PubChem CID 123145807) has the molecular formula C26H43F3O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2,5,11-trimethyl-14-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)tricyclo[8.7.0.02,7]heptadec-7-en-5-ol.

Molecular Properties

Compound Name2,5,11-trimethyl-14-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)tricyclo[8.7.0.02,7]heptadec-7-en-5-ol
PubChem CID123145807
Molecular FormulaC26H43F3O2
Molecular Weight444.62 g/mol
Exact Mass444.32
IUPAC Name2,5,11-trimethyl-14-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)tricyclo[8.7.0.02,7]heptadec-7-en-5-ol
SMILESCC(CCC(O)C(F)(F)F)C1CCCC2C(CC=C3CC(C)(O)CCC32C)C(C)CC1
InChIInChI=1S/C26H43F3O2/c1-17(9-13-23(30)26(27,28)29)19-6-5-7-22-21(18(2)8-10-19)12-11-20-16-24(3,31)14-15-25(20,22)4/h11,17-19,21-23,30-31H,5-10,12-16H2,1-4H3
InChIKeyDDGCYCAHZYADRO-UHFFFAOYSA-N
XLogP7.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138604567
(1S,2R,5S,10S,11S,14R)-2,11-dimethyl-14-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-5-(trifluoromethyl)tricyclo[8.7.0.02,7]heptadec-7-en-5-ol
CID 167251344
(1S,2R,5S,10S,11S,14R)-2,5,11-trimethyl-14-[(2R)-6-methylheptan-2-yl]tricyclo[8.7.0.02,7]heptadec-7-ene
CID 165392357
(3S,8S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-3,10-dimethyl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167490562
3-ethyl-10,13-dimethyl-17-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 123158715
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-7,7-difluoro-5-hydroxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 135209399
(3S,8S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 149441269
(3S,8R,9S,10R,13S,14S)-3,10,13-trimethyl-17-[(E,2R)-6,6,6-trifluorohex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-ol
CID 138510861
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclobutyl-5-hydroxyhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 166972986
(3S,8S,9S,13R,14S)-3,10,13-trimethyl-17-[(E,2R,5R)-6,6,6-trifluoro-5-hydroxyhex-3-en-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 171929971
(3S,8S,9S,10R,13S,14S)-3,10,13-trimethyl-17-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 89434156
(6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-olate
CID 172574910

Frequently Asked Questions

What is the IUPAC name of 2,5,11-trimethyl-14-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)tricyclo[8.7.0.02,7]heptadec-7-en-5-ol?
The IUPAC name of 2,5,11-trimethyl-14-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)tricyclo[8.7.0.02,7]heptadec-7-en-5-ol (CID 123145807) is 2,5,11-trimethyl-14-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)tricyclo[8.7.0.02,7]heptadec-7-en-5-ol.
What is the SMILES notation for 2,5,11-trimethyl-14-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)tricyclo[8.7.0.02,7]heptadec-7-en-5-ol?
The canonical SMILES for 2,5,11-trimethyl-14-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)tricyclo[8.7.0.02,7]heptadec-7-en-5-ol is CC(CCC(O)C(F)(F)F)C1CCCC2C(CC=C3CC(C)(O)CCC32C)C(C)CC1.
What is the InChIKey of 2,5,11-trimethyl-14-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)tricyclo[8.7.0.02,7]heptadec-7-en-5-ol?
The InChIKey is DDGCYCAHZYADRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43F3O2/c1-17(9-13-23(30)26(27,28)29)19-6-5-7-22-21(18(2)8-10-19)12-11-20-16-24(3,31)14-15-25(20,22)4/h11,17-19,21-23,30-31H,5-10,12-16H2,1-4H3.
What are the key properties of 2,5,11-trimethyl-14-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)tricyclo[8.7.0.02,7]heptadec-7-en-5-ol?
2,5,11-trimethyl-14-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)tricyclo[8.7.0.02,7]heptadec-7-en-5-ol has a molecular weight of 444.62 g/mol, XLogP of 7.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,11-trimethyl-14-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)tricyclo[8.7.0.02,7]heptadec-7-en-5-ol is sourced from PubChem (CID 123145807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).