(1S,13S,16R,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2(10),3,8,19-tetraen-13-ol

• ChemBase ID: 186198
• Molecular Formular: C18H21NO5
• Molecular Mass: 331.36304
• Monoisotopic Mass: 331.14197278
• SMILES: [C@@]123[C@](OCc4c2cc2c(c4)OCO2)(CN([C@@H]1C[C@@H](C=C3)OC)C)O
• Canonical SMILES: CO[C@@H]1C=C[C@@]23[C@@H](C1)N(C)C[C@@]3(O)OCc1c2cc2OCOc2c1
• InChI: InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16-,17+,18-/m1/s1
• InChIKey: YLWAQARRNQVEHD-GQAVTEOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,13S,16R,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.0^1,^1^6.0^2,^1^0.0^4,^8]icosa-2(10),3,8,19-tetraen-13-ol
• IUPAC Traditional name: (1S,13S,16R,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.0^1,^1^6.0^2,^1^0.0^4,^8]icosa-2(10),3,8,19-tetraen-13-ol

Database IDs

• PubChem SID: 164242108
• PubChem CID: 11873227

CALCULATED PROPERTIES

• Acid pKa: 11.086838
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7699606
• LogD (pH = 7.4): 0.88917994
• Log P: 1.2791916
• Molar Refractivity: 87.3226 cm^3
• Polarizability: 34.17407 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds