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

• ChemBase ID: 183120
• Molecular Formular: C27H37N3O5
• Molecular Mass: 483.59978
• Monoisotopic Mass: 483.2733213
• SMILES: c12c(cc(=O)c(cc2)NCCCN2CCOCC2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCCCN1CCOCC1)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C27H37N3O5/c1-28-21-8-6-18-16-24(32-2)26(33-3)27(34-4)25(18)19-7-9-22(23(31)17-20(19)21)29-10-5-11-30-12-14-35-15-13-30/h7,9,16-17,21,28H,5-6,8,10-15H2,1-4H3,(H,29,31)/t21-/m0/s1
• InChIKey: VTZWFBXLBGJDAE-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239030
• PubChem CID: 6351578

CALCULATED PROPERTIES

• Acid pKa: 17.079945
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -3.0343032
• LogD (pH = 7.4): -0.76380354
• Log P: 1.6183983
• Molar Refractivity: 140.3463 cm^3
• Polarizability: 53.071518 Å^3
• Polar Surface Area: 81.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds