2-[[(2S,5S,6S,13S)-17-benzoyl-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

C37H42N2O3S — CID 6725362

IUPAC2-[[(2S,5S,6S,13S)-17-benzoyl-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)c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C37H42N2O3S/c1-24-9-8-17-36(4)33(16-18-37(36,42)23-43-35-32(22-38)25(2)19-26(3)39-35)30-15-13-27(20-29(40)14-12-24)21-31(30)34(41)28-10-6-5-7-11-28/h5-7,9-11,13,15,19,21,29,33,40,42H,8,12,14,16-18,20,23H2,1-4H3/t29-,33-,36-,37+/m0/s1
InChIKeyZDPCVGCWJRCTLF-OMZZKUGDSA-N
MW594.82 g/mol
LogP7.63
Rot. Bonds5

About 2-[[(2S,5S,6S,13S)-17-benzoyl-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-benzoyl-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 6725362) has the molecular formula C37H42N2O3S and a molecular weight of 594.82 g/mol. Its IUPAC name is 2-[[(2S,5S,6S,13S)-17-benzoyl-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-benzoyl-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 CID6725362
Molecular FormulaC37H42N2O3S
Molecular Weight594.82 g/mol
Exact Mass594.29
IUPAC Name2-[[(2S,5S,6S,13S)-17-benzoyl-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)c2ccccc2)C[C@@H](O)CC1
InChIInChI=1S/C37H42N2O3S/c1-24-9-8-17-36(4)33(16-18-37(36,42)23-43-35-32(22-38)25(2)19-26(3)39-35)30-15-13-27(20-29(40)14-12-24)21-31(30)34(41)28-10-6-5-7-11-28/h5-7,9-11,13,15,19,21,29,33,40,42H,8,12,14,16-18,20,23H2,1-4H3/t29-,33-,36-,37+/m0/s1
InChIKeyZDPCVGCWJRCTLF-OMZZKUGDSA-N
XLogP7.63
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.82
LogP ≤ 57.63
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-benzoyl-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-benzoyl-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-benzoyl-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 6725362) is 2-[[(2S,5S,6S,13S)-17-benzoyl-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-benzoyl-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-benzoyl-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)c2ccccc2)C[C@@H](O)CC1.
What is the InChIKey of 2-[[(2S,5S,6S,13S)-17-benzoyl-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 ZDPCVGCWJRCTLF-OMZZKUGDSA-N. The full InChI is InChI=1S/C37H42N2O3S/c1-24-9-8-17-36(4)33(16-18-37(36,42)23-43-35-32(22-38)25(2)19-26(3)39-35)30-15-13-27(20-29(40)14-12-24)21-31(30)34(41)28-10-6-5-7-11-28/h5-7,9-11,13,15,19,21,29,33,40,42H,8,12,14,16-18,20,23H2,1-4H3/t29-,33-,36-,37+/m0/s1.
What are the key properties of 2-[[(2S,5S,6S,13S)-17-benzoyl-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-benzoyl-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 594.82 g/mol, XLogP of 7.63, 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-benzoyl-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 6725362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).