(1R,11S,13S,14S,15S)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2(10),3,8-triene-16,19-dione

• ChemBase ID: 305583
• Molecular Formular: C20H21NO7
• Molecular Mass: 387.38324
• Monoisotopic Mass: 387.13180202
• SMILES: c12cc3c(cc1OCO2)[C@@H]1C[C@]24[C@]3(CC(=O)[C@@H]([C@]2(O1)OC)OC)CC(=O)N4C
• Canonical SMILES: CO[C@H]1C(=O)C[C@@]23[C@@]4([C@]1(OC)O[C@@H](C4)c1c3cc3c(c1)OCO3)N(C)C(=O)C2
• InChI: InChI=1S/C20H21NO7/c1-21-16(23)8-18-6-12(22)17(24-2)20(25-3)19(18,21)7-15(28-20)10-4-13-14(5-11(10)18)27-9-26-13/h4-5,15,17H,6-9H2,1-3H3/t15-,17-,18+,19-,20+/m0/s1
• InChIKey: JCBUXRPOTHJGDK-MVBLQPKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,13S,14S,15S)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.1^1^1,^1^4.0^1,^1^3.0^2,^1^0.0^4,^8]henicosa-2(10),3,8-triene-16,19-dione
• IUPAC Traditional name: (1R,11S,13S,14S,15S)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.1^1^1,^1^4.0^1,^1^3.0^2,^1^0.0^4,^8]henicosa-2(10),3,8-triene-16,19-dione
• Synonyms: BBP02131

CALCULATED PROPERTIES

• Acid pKa: 15.82177
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.61353886
• LogD (pH = 7.4): 0.6135391
• Log P: 0.6135391
• Molar Refractivity: 93.5466 cm^3
• Polarizability: 37.31203 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder