2-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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

C38H42ClFN2O3S — CID 6725369

IUPAC2-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)Cc2c(F)cccc2Cl)C[C@@H](O)CC1
InChIInChI=1S/C38H42ClFN2O3S/c1-23-7-6-15-37(4)32(14-16-38(37,45)22-46-36-31(21-41)24(2)17-25(3)42-36)28-13-11-26(18-27(43)12-10-23)19-29(28)35(44)20-30-33(39)8-5-9-34(30)40/h5,7-9,11,13,17,19,27,32,43,45H,6,10,12,14-16,18,20,22H2,1-4H3/t27-,32-,37-,38+/m0/s1
InChIKeyKCYSDHQWVDLKKD-QPEITQTGSA-N
MW661.28 g/mol
LogP8.62
Rot. Bonds6

About 2-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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 6725369) has the molecular formula C38H42ClFN2O3S and a molecular weight of 661.28 g/mol. Its IUPAC name is 2-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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 CID6725369
Molecular FormulaC38H42ClFN2O3S
Molecular Weight661.28 g/mol
Exact Mass660.26
IUPAC Name2-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)Cc2c(F)cccc2Cl)C[C@@H](O)CC1
InChIInChI=1S/C38H42ClFN2O3S/c1-23-7-6-15-37(4)32(14-16-38(37,45)22-46-36-31(21-41)24(2)17-25(3)42-36)28-13-11-26(18-27(43)12-10-23)19-29(28)35(44)20-30-33(39)8-5-9-34(30)40/h5,7-9,11,13,17,19,27,32,43,45H,6,10,12,14-16,18,20,22H2,1-4H3/t27-,32-,37-,38+/m0/s1
InChIKeyKCYSDHQWVDLKKD-QPEITQTGSA-N
XLogP8.62
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.28
LogP ≤ 58.62
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-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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 6725369) is 2-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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)Cc2c(F)cccc2Cl)C[C@@H](O)CC1.
What is the InChIKey of 2-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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 KCYSDHQWVDLKKD-QPEITQTGSA-N. The full InChI is InChI=1S/C38H42ClFN2O3S/c1-23-7-6-15-37(4)32(14-16-38(37,45)22-46-36-31(21-41)24(2)17-25(3)42-36)28-13-11-26(18-27(43)12-10-23)19-29(28)35(44)20-30-33(39)8-5-9-34(30)40/h5,7-9,11,13,17,19,27,32,43,45H,6,10,12,14-16,18,20,22H2,1-4H3/t27-,32-,37-,38+/m0/s1.
What are the key properties of 2-[[(2S,5S,6S,13S)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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 661.28 g/mol, XLogP of 8.62, 6 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-[2-(2-chloro-6-fluorophenyl)acetyl]-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 6725369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).