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

C37H40F2N2O3S — CID 6725032

IUPAC2-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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)c4ccc(F)c(F)c4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)n1
InChIInChI=1S/C37H40F2N2O3S/c1-21-15-22(2)41-32(25(21)19-40)45-20-36(44)12-9-30-34(36,4)11-8-29-33(3)10-7-24(42)17-35(33)13-14-37(29,30)26(18-35)31(43)23-5-6-27(38)28(39)16-23/h5-6,13-16,18,24,29-30,42,44H,7-12,17,20H2,1-4H3/t24?,29-,30-,33-,34+,35+,36-,37-/m1/s1
InChIKeyRYTCUYRAWJZVDQ-IBAFRRKFSA-N
MW630.80 g/mol
LogP7.41
Rot. Bonds5

About 2-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 6725032) has the molecular formula C37H40F2N2O3S and a molecular weight of 630.80 g/mol. Its IUPAC name is 2-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID6725032
Molecular FormulaC37H40F2N2O3S
Molecular Weight630.80 g/mol
Exact Mass630.27
IUPAC Name2-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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)c4ccc(F)c(F)c4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)n1
InChIInChI=1S/C37H40F2N2O3S/c1-21-15-22(2)41-32(25(21)19-40)45-20-36(44)12-9-30-34(36,4)11-8-29-33(3)10-7-24(42)17-35(33)13-14-37(29,30)26(18-35)31(43)23-5-6-27(38)28(39)16-23/h5-6,13-16,18,24,29-30,42,44H,7-12,17,20H2,1-4H3/t24?,29-,30-,33-,34+,35+,36-,37-/m1/s1
InChIKeyRYTCUYRAWJZVDQ-IBAFRRKFSA-N
XLogP7.41
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.80
LogP ≤ 57.41
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)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 6725032) is 2-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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)c4ccc(F)c(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)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is RYTCUYRAWJZVDQ-IBAFRRKFSA-N. The full InChI is InChI=1S/C37H40F2N2O3S/c1-21-15-22(2)41-32(25(21)19-40)45-20-36(44)12-9-30-34(36,4)11-8-29-33(3)10-7-24(42)17-35(33)13-14-37(29,30)26(18-35)31(43)23-5-6-27(38)28(39)16-23/h5-6,13-16,18,24,29-30,42,44H,7-12,17,20H2,1-4H3/t24?,29-,30-,33-,34+,35+,36-,37-/m1/s1.
What are the key properties of 2-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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 630.80 g/mol, XLogP of 7.41, 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)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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 6725032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).