2-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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

C38H42ClFN2O3S — CID 6725041

IUPAC2-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)Cc4c(F)cccc4Cl)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)n1
InChIInChI=1S/C38H42ClFN2O3S/c1-22-16-23(2)42-33(26(22)20-41)46-21-37(45)13-10-32-35(37,4)12-9-31-34(3)11-8-24(43)18-36(34)14-15-38(31,32)27(19-36)30(44)17-25-28(39)6-5-7-29(25)40/h5-7,14-16,19,24,31-32,43,45H,8-13,17-18,21H2,1-4H3/t24?,31-,32-,34-,35+,36+,37-,38-/m1/s1
InChIKeyNPAWNOGIPGISSW-NTWSOBMCSA-N
MW661.28 g/mol
LogP7.86
Rot. Bonds6

About 2-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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 6725041) has the molecular formula C38H42ClFN2O3S and a molecular weight of 661.28 g/mol. Its IUPAC name is 2-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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 CID6725041
Molecular FormulaC38H42ClFN2O3S
Molecular Weight661.28 g/mol
Exact Mass660.26
IUPAC Name2-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)Cc4c(F)cccc4Cl)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)n1
InChIInChI=1S/C38H42ClFN2O3S/c1-22-16-23(2)42-33(26(22)20-41)46-21-37(45)13-10-32-35(37,4)12-9-31-34(3)11-8-24(43)18-36(34)14-15-38(31,32)27(19-36)30(44)17-25-28(39)6-5-7-29(25)40/h5-7,14-16,19,24,31-32,43,45H,8-13,17-18,21H2,1-4H3/t24?,31-,32-,34-,35+,36+,37-,38-/m1/s1
InChIKeyNPAWNOGIPGISSW-NTWSOBMCSA-N
XLogP7.86
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 ≤ 57.86
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-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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 6725041) is 2-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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)Cc4c(F)cccc4Cl)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-[2-(2-chloro-6-fluorophenyl)acetyl]-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 NPAWNOGIPGISSW-NTWSOBMCSA-N. The full InChI is InChI=1S/C38H42ClFN2O3S/c1-22-16-23(2)42-33(26(22)20-41)46-21-37(45)13-10-32-35(37,4)12-9-31-34(3)11-8-24(43)18-36(34)14-15-38(31,32)27(19-36)30(44)17-25-28(39)6-5-7-29(25)40/h5-7,14-16,19,24,31-32,43,45H,8-13,17-18,21H2,1-4H3/t24?,31-,32-,34-,35+,36+,37-,38-/m1/s1.
What are the key properties of 2-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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 661.28 g/mol, XLogP of 7.86, 6 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-[2-(2-chloro-6-fluorophenyl)acetyl]-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 6725041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).