(1R,11S,13S)-11-hydroxy-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2(10),3,8,15-tetraen-14-one

• ChemBase ID: 305739
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: c12cc3c(cc1OCO2)[C@H](C[C@]12[C@]3(CC=C(C1=O)OC)CCN2C)O
• Canonical SMILES: COC1=CC[C@@]23[C@](C1=O)(C[C@@H](c1c3cc3OCOc3c1)O)N(C)CC2
• InChI: InChI=1S/C19H21NO5/c1-20-6-5-18-4-3-14(23-2)17(22)19(18,20)9-13(21)11-7-15-16(8-12(11)18)25-10-24-15/h3,7-8,13,21H,4-6,9-10H2,1-2H3/t13-,18+,19+/m0/s1
• InChIKey: AFTBFIOTWHPFTG-MJXNMMHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,13S)-11-hydroxy-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.0^1,^1^3.0^2,^1^0.0^4,^8]icosa-2(10),3,8,15-tetraen-14-one
• IUPAC Traditional name: (1R,11S,13S)-11-hydroxy-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.0^1,^1^3.0^2,^1^0.0^4,^8]icosa-2(10),3,8,15-tetraen-14-one
• Synonyms: Prostephanaberrine

Database IDs

• CAS Number: 105608-27-3

CALCULATED PROPERTIES

• Acid pKa: 14.290412
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.14877379
• LogD (pH = 7.4): 1.097008
• Log P: 1.2011564
• Molar Refractivity: 91.6255 cm^3
• Polarizability: 35.39634 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder