(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

C24H36F6O2 — CID 167251344

IUPAC(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
SMILESC[C@@H]([C@@H]1CCC[C@H]2[C@@H](CC=C3C[C@](O)(C(F)(F)F)CC[C@@]32C)[C@@H](C)CC1)[C@@H](O)C(F)(F)F
InChIInChI=1S/C24H36F6O2/c1-14-7-8-16(15(2)20(31)23(25,26)27)5-4-6-19-18(14)10-9-17-13-22(32,24(28,29)30)12-11-21(17,19)3/h9,14-16,18-20,31-32H,4-8,10-13H2,1-3H3/t14-,15-,16+,18-,19-,20+,21-,22-/m0/s1
InChIKeyKEDJJCGLKKWRGT-ASCJQENTSA-N
MW470.54 g/mol
LogP6.81
Rot. Bonds2

About (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

(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 (PubChem CID 167251344) has the molecular formula C24H36F6O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167251344
Molecular FormulaC24H36F6O2
Molecular Weight470.54 g/mol
Exact Mass470.26
IUPAC Name(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
SMILESC[C@@H]([C@@H]1CCC[C@H]2[C@@H](CC=C3C[C@](O)(C(F)(F)F)CC[C@@]32C)[C@@H](C)CC1)[C@@H](O)C(F)(F)F
InChIInChI=1S/C24H36F6O2/c1-14-7-8-16(15(2)20(31)23(25,26)27)5-4-6-19-18(14)10-9-17-13-22(32,24(28,29)30)12-11-21(17,19)3/h9,14-16,18-20,31-32H,4-8,10-13H2,1-3H3/t14-,15-,16+,18-,19-,20+,21-,22-/m0/s1
InChIKeyKEDJJCGLKKWRGT-ASCJQENTSA-N
XLogP6.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3S,8S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 170097791
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
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol);(2S)-2-[(3S,8S,9S,10R,13S,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]propanal
CID 159931909
(2S)-2-[(3S,8S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 170097790
(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,14S,17R)-17-[(2R)-4-(6-hydroxyspiro[2.5]octan-6-yl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 166880109
(3S,8S,9S,10R,13S,14S,17R)-3-(methoxymethyl)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134455142
(3S,8S,9S,10R,14S,17R)-3-(methoxymethyl)-10,13-dimethyl-17-[(2S,3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 163902220
(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)-3-[3-[(3S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol
CID 166880158
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]([C@@H]1CCC[C@H]2[C@@H](CC=C3C[C@](O)(C(F)(F)F)CC[C@@]32C)[C@@H](C)CC1)[C@@H](O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is KEDJJCGLKKWRGT-ASCJQENTSA-N. The full InChI is InChI=1S/C24H36F6O2/c1-14-7-8-16(15(2)20(31)23(25,26)27)5-4-6-19-18(14)10-9-17-13-22(32,24(28,29)30)12-11-21(17,19)3/h9,14-16,18-20,31-32H,4-8,10-13H2,1-3H3/t14-,15-,16+,18-,19-,20+,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.54 g/mol, XLogP of 6.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167251344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).