(2S,7S)-2,11-dimethoxy-5,5-dimethyl-6,15-dioxa-17-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,13,16-tetraen-7-ol

• ChemBase ID: 219437
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: [C@]12(c3nc4c(c(c3CC[C@@]1(OC(CC2)(C)C)O)OC)cco4)OC
• Canonical SMILES: CO[C@@]12CCC(O[C@@]2(O)CCc2c1nc1occc1c2OC)(C)C
• InChI: InChI=1S/C18H23NO5/c1-16(2)8-9-17(22-4)14-11(5-7-18(17,20)24-16)13(21-3)12-6-10-23-15(12)19-14/h6,10,20H,5,7-9H2,1-4H3/t17-,18-/m0/s1
• InChIKey: OIEDQIYAOQOGHZ-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7S)-2,11-dimethoxy-5,5-dimethyl-6,15-dioxa-17-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),11,13,16-tetraen-7-ol
• IUPAC Traditional name: (2S,7S)-2,11-dimethoxy-5,5-dimethyl-6,15-dioxa-17-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(10),11,13,16-tetraen-7-ol

Database IDs

• PubChem SID: 164275347
• PubChem CID: 16409342

CALCULATED PROPERTIES

• Acid pKa: 10.72788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5514586
• LogD (pH = 7.4): 2.5512588
• Log P: 2.551463
• Molar Refractivity: 86.7129 cm^3
• Polarizability: 34.577885 Å^3
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Genuine Natural Compounds