2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-3-(trifluoromethyl)pyridine

C30H40F3NO — CID 169312223

IUPAC2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-3-(trifluoromethyl)pyridine
SMILESCOC1C[C@H]2[C@@H]3CC[C@H]([C@H](C)/C=C/c4ncccc4C(F)(F)F)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3CC132
InChIInChI=1S/C30H40F3NO/c1-18(7-10-25-24(30(31,32)33)6-5-15-34-25)21-8-9-22-20-16-26(35-4)29-17-19(29)11-14-28(29,3)23(20)12-13-27(21,22)2/h5-7,10,15,18-23,26H,8-9,11-14,16-17H2,1-4H3/b10-7+/t18-,19-,20+,21-,22+,23+,26?,27-,28-,29?/m1/s1
InChIKeyQWYAVSXXVNJNBC-GSOVSTBASA-N
MW487.65 g/mol
LogP8.03
Rot. Bonds4

About 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-3-(trifluoromethyl)pyridine

2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-3-(trifluoromethyl)pyridine (PubChem CID 169312223) has the molecular formula C30H40F3NO and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-3-(trifluoromethyl)pyridine
PubChem CID169312223
Molecular FormulaC30H40F3NO
Molecular Weight487.65 g/mol
Exact Mass487.31
IUPAC Name2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-3-(trifluoromethyl)pyridine
SMILESCOC1C[C@H]2[C@@H]3CC[C@H]([C@H](C)/C=C/c4ncccc4C(F)(F)F)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3CC132
InChIInChI=1S/C30H40F3NO/c1-18(7-10-25-24(30(31,32)33)6-5-15-34-25)21-8-9-22-20-16-26(35-4)29-17-19(29)11-14-28(29,3)23(20)12-13-27(21,22)2/h5-7,10,15,18-23,26H,8-9,11-14,16-17H2,1-4H3/b10-7+/t18-,19-,20+,21-,22+,23+,26?,27-,28-,29?/m1/s1
InChIKeyQWYAVSXXVNJNBC-GSOVSTBASA-N
XLogP8.03
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-3-(trifluoromethyl)pyridine with MolForge

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Related Compounds

2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]pyridine
CID 169312028
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 11732395
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-5-methylhex-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 11111792
(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal
CID 169312068
2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169312055
(E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol
CID 20831048
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 10905997
[2-[3-[(1S,2R,5R,7R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]-3-pyridinyl]methanol
CID 170306201
[2-[(3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]-3-pyridinyl]methanol
CID 169312592
2-[(3R)-3-[(1S,2R,5R,7S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]pyridine-3-carbonitrile
CID 169257226
(1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 10764968
(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-tetradec-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 101027069

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-3-(trifluoromethyl)pyridine (CID 169312223) is 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-3-(trifluoromethyl)pyridine is COC1C[C@H]2[C@@H]3CC[C@H]([C@H](C)/C=C/c4ncccc4C(F)(F)F)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3CC132.
What is the InChIKey of 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-3-(trifluoromethyl)pyridine?
The InChIKey is QWYAVSXXVNJNBC-GSOVSTBASA-N. The full InChI is InChI=1S/C30H40F3NO/c1-18(7-10-25-24(30(31,32)33)6-5-15-34-25)21-8-9-22-20-16-26(35-4)29-17-19(29)11-14-28(29,3)23(20)12-13-27(21,22)2/h5-7,10,15,18-23,26H,8-9,11-14,16-17H2,1-4H3/b10-7+/t18-,19-,20+,21-,22+,23+,26?,27-,28-,29?/m1/s1.
What are the key properties of 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-3-(trifluoromethyl)pyridine?
2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-3-(trifluoromethyl)pyridine has a molecular weight of 487.65 g/mol, XLogP of 8.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 169312223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).