2-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C38H41F3N2O3S — CID 6725035

IUPAC2-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SC[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)n1
InChIInChI=1S/C38H41F3N2O3S/c1-22-16-23(2)43-32(27(22)20-42)47-21-36(46)13-10-30-34(36,4)12-9-29-33(3)11-8-26(44)18-35(33)14-15-37(29,30)28(19-35)31(45)24-6-5-7-25(17-24)38(39,40)41/h5-7,14-17,19,26,29-30,44,46H,8-13,18,21H2,1-4H3/t26?,29-,30-,33-,34+,35+,36-,37-/m1/s1
InChIKeyQTVSYXFEHVOBDZ-ZQXZBJNLSA-N
MW662.82 g/mol
LogP8.16
Rot. Bonds5

About 2-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 6725035) has the molecular formula C38H41F3N2O3S and a molecular weight of 662.82 g/mol. Its IUPAC name is 2-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID6725035
Molecular FormulaC38H41F3N2O3S
Molecular Weight662.82 g/mol
Exact Mass662.28
IUPAC Name2-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SC[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)n1
InChIInChI=1S/C38H41F3N2O3S/c1-22-16-23(2)43-32(27(22)20-42)47-21-36(46)13-10-30-34(36,4)12-9-29-33(3)11-8-26(44)18-35(33)14-15-37(29,30)28(19-35)31(45)24-6-5-7-25(17-24)38(39,40)41/h5-7,14-17,19,26,29-30,44,46H,8-13,18,21H2,1-4H3/t26?,29-,30-,33-,34+,35+,36-,37-/m1/s1
InChIKeyQTVSYXFEHVOBDZ-ZQXZBJNLSA-N
XLogP8.16
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.82
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 6725035) is 2-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SC[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)n1.
What is the InChIKey of 2-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is QTVSYXFEHVOBDZ-ZQXZBJNLSA-N. The full InChI is InChI=1S/C38H41F3N2O3S/c1-22-16-23(2)43-32(27(22)20-42)47-21-36(46)13-10-30-34(36,4)12-9-29-33(3)11-8-26(44)18-35(33)14-15-37(29,30)28(19-35)31(45)24-6-5-7-25(17-24)38(39,40)41/h5-7,14-17,19,26,29-30,44,46H,8-13,18,21H2,1-4H3/t26?,29-,30-,33-,34+,35+,36-,37-/m1/s1.
What are the key properties of 2-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 662.82 g/mol, XLogP of 8.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 6725035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).