(1S,5S)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),18-diene-18,19-dicarbonitrile

• ChemBase ID: 193646
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: c1(c(c2c([nH]c1=O)CC1[C@@](C3C(C4[C@](CC3)(C(CC4)O)C)CC1)(C2)C)C#N)C#N
• Canonical SMILES: N#Cc1c2C[C@@]3(C)C(Cc2[nH]c(=O)c1C#N)CCC1C3CC[C@]2(C1CCC2O)C
• InChI: InChI=1S/C24H29N3O2/c1-23-8-7-19-14(18(23)5-6-21(23)28)4-3-13-9-20-15(10-24(13,19)2)16(11-25)17(12-26)22(29)27-20/h13-14,18-19,21,28H,3-10H2,1-2H3,(H,27,29)/t13?,14?,18?,19?,21?,23-,24-/m0/s1
• InChIKey: RONRYQJFHZPPMI-SYOGONGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^5,^2^0]henicosa-15(20),18-diene-18,19-dicarbonitrile
• IUPAC Traditional name: (1S,5S)-6-hydroxy-1,5-dimethyl-17-oxo-16-azapentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^5,^2^0]henicosa-15(20),18-diene-18,19-dicarbonitrile

Database IDs

• PubChem SID: 164249556
• PubChem CID: 16398152

CALCULATED PROPERTIES

• Acid pKa: 4.2785883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.575719
• LogD (pH = 7.4): 1.4198496
• Log P: 2.3602524
• Molar Refractivity: 110.857 cm^3
• Polarizability: 42.32364 Å^3
• Polar Surface Area: 96.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds