(2S,8R,9R,10R,11S,12S)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol

• ChemBase ID: 305035
• Molecular Formular: C17H19NO5
• Molecular Mass: 317.33646
• Monoisotopic Mass: 317.12632271
• SMILES: c12c(cc3c(c1)[C@@]1(CN4[C@@]5([C@H]3[C@@H]([C@@H]([C@H]15)O)O)CCC4)O)OCO2
• Canonical SMILES: O[C@H]1[C@@H](O)[C@@H]2[C@@]34[C@H]1[C@@](O)(CN4CCC3)c1c2cc2c(c1)OCO2
• InChI: InChI=1S/C17H19NO5/c19-13-12-8-4-10-11(23-7-22-10)5-9(8)17(21)6-18-3-1-2-16(12,18)15(17)14(13)20/h4-5,12-15,19-21H,1-3,6-7H2/t12-,13+,14+,15+,16-,17-/m1/s1
• InChIKey: HZSAQOVOGNCGNL-UTQGOSHXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,8R,9R,10R,11S,12S)-16,18-dioxa-4-azahexacyclo[11.7.0.0^2,^9.0^4,^8.0^8,^1^2.0^1^5,^1^9]icosa-1(20),13,15(19)-triene-2,10,11-triol
• IUPAC Traditional name: (2S,8R,9R,10R,11S,12S)-16,18-dioxa-4-azahexacyclo[11.7.0.0^2,^9.0^4,^8.0^8,^1^2.0^1^5,^1^9]icosa-1(20),13,15(19)-triene-2,10,11-triol
• Synonyms: Cephalocyclidin A

Database IDs

• CAS Number: 421583-14-4

CALCULATED PROPERTIES

• Acid pKa: 13.069372
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.6795135
• LogD (pH = 7.4): -1.9851886
• Log P: -0.6294494
• Molar Refractivity: 79.1837 cm^3
• Polarizability: 31.65782 Å^3
• Polar Surface Area: 82.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder