(1S,11S,13S,14S,15R)-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-trien-16-one

• ChemBase ID: 305609
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c12cc3c(cc1OCO2)[C@@H]1C[C@]24[C@]3(CC(=O)[C@H]([C@]2(O1)OC)OC)CCN4C
• Canonical SMILES: CO[C@@H]1C(=O)C[C@@]23[C@@]4([C@]1(OC)O[C@@H](C4)c1c3cc3c(c1)OCO3)N(C)CC2
• InChI: InChI=1S/C20H23NO6/c1-21-5-4-18-8-13(22)17(23-2)20(24-3)19(18,21)9-16(27-20)11-6-14-15(7-12(11)18)26-10-25-14/h6-7,16-17H,4-5,8-10H2,1-3H3/t16-,17+,18-,19-,20+/m0/s1
• InChIKey: QJDYNQYLCIPODD-LJDSDSDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,11S,13S,14S,15R)-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-trien-16-one
• IUPAC Traditional name: (1S,11S,13S,14S,15R)-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-trien-16-one
• Synonyms: Periglaucine A

Database IDs

• CAS Number: 1025023-04-4

CALCULATED PROPERTIES

• Acid pKa: 16.03767
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.14399925
• LogD (pH = 7.4): 1.3499938
• Log P: 1.5654392
• Molar Refractivity: 93.9211 cm^3
• Polarizability: 37.55435 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder