(10S)-14-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

• ChemBase ID: 184435
• Molecular Formular: C28H36N2O4
• Molecular Mass: 464.59644
• Monoisotopic Mass: 464.26750764
• SMILES: c12c(cc(=O)c(cc2)NCCC2=CCCCC2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCCC1=CCCCC1)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C28H36N2O4/c1-29-22-12-10-19-16-25(32-2)27(33-3)28(34-4)26(19)20-11-13-23(24(31)17-21(20)22)30-15-14-18-8-6-5-7-9-18/h8,11,13,16-17,22,29H,5-7,9-10,12,14-15H2,1-4H3,(H,30,31)/t22-/m0/s1
• InChIKey: ITMLPOYRIXADCV-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-14-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one
• IUPAC Traditional name: (10S)-14-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

Database IDs

• PubChem SID: 164240345
• PubChem CID: 6352266

CALCULATED PROPERTIES

• Acid pKa: 17.079927
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.62470967
• LogD (pH = 7.4): 1.5816891
• Log P: 3.8336132
• Molar Refractivity: 139.6603 cm^3
• Polarizability: 52.453293 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds