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

• ChemBase ID: 183184
• Molecular Formular: C26H35N3O5
• Molecular Mass: 469.5732
• Monoisotopic Mass: 469.25767124
• SMILES: c12c(cc(=O)c(cc2)NCCN2CCOCC2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCCN1CCOCC1)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C26H35N3O5/c1-27-20-7-5-17-15-23(31-2)25(32-3)26(33-4)24(17)18-6-8-21(22(30)16-19(18)20)28-9-10-29-11-13-34-14-12-29/h6,8,15-16,20,27H,5,7,9-14H2,1-4H3,(H,28,30)/t20-/m0/s1
• InChIKey: CFOTVJHWGZSFFH-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239094
• PubChem CID: 45490417

CALCULATED PROPERTIES

• Acid pKa: 17.07986
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.9286257
• LogD (pH = 7.4): -0.6985072
• Log P: 1.5584385
• Molar Refractivity: 135.4809 cm^3
• Polarizability: 51.231274 Å^3
• Polar Surface Area: 81.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds