2-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C37H40F2N2O3S — CID 6667618

IUPAC2-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CSc2nc(C)cc(C)c2C#N)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1
InChIInChI=1S/C37H40F2N2O3S/c1-22-6-5-14-36(4)31(13-15-37(36,44)21-45-35-30(20-40)23(2)16-24(3)41-35)28-11-8-25(17-27(42)10-7-22)18-29(28)34(43)26-9-12-32(38)33(39)19-26/h6,8-9,11-12,16,18-19,27,31,42,44H,5,7,10,13-15,17,21H2,1-4H3/t27-,31-,36-,37+/m0/s1
InChIKeyCRWADIBJFMQZOE-IHSZVOJWSA-N
MW630.80 g/mol
LogP7.91
Rot. Bonds5

About 2-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 6667618) has the molecular formula C37H40F2N2O3S and a molecular weight of 630.80 g/mol. Its IUPAC name is 2-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID6667618
Molecular FormulaC37H40F2N2O3S
Molecular Weight630.80 g/mol
Exact Mass630.27
IUPAC Name2-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CSc2nc(C)cc(C)c2C#N)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1
InChIInChI=1S/C37H40F2N2O3S/c1-22-6-5-14-36(4)31(13-15-37(36,44)21-45-35-30(20-40)23(2)16-24(3)41-35)28-11-8-25(17-27(42)10-7-22)18-29(28)34(43)26-9-12-32(38)33(39)19-26/h6,8-9,11-12,16,18-19,27,31,42,44H,5,7,10,13-15,17,21H2,1-4H3/t27-,31-,36-,37+/m0/s1
InChIKeyCRWADIBJFMQZOE-IHSZVOJWSA-N
XLogP7.91
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 ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 6667618) is 2-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CSc2nc(C)cc(C)c2C#N)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1.
What is the InChIKey of 2-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is CRWADIBJFMQZOE-IHSZVOJWSA-N. The full InChI is InChI=1S/C37H40F2N2O3S/c1-22-6-5-14-36(4)31(13-15-37(36,44)21-45-35-30(20-40)23(2)16-24(3)41-35)28-11-8-25(17-27(42)10-7-22)18-29(28)34(43)26-9-12-32(38)33(39)19-26/h6,8-9,11-12,16,18-19,27,31,42,44H,5,7,10,13-15,17,21H2,1-4H3/t27-,31-,36-,37+/m0/s1.
What are the key properties of 2-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 630.80 g/mol, XLogP of 7.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 6667618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).