(12S,25R)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14,16,19(34),20,22,29,32,35-dodecaen-4-ol

• ChemBase ID: 183247
• Molecular Formular: C37H40N2O6
• Molecular Mass: 608.7233
• Monoisotopic Mass: 608.28863701
• SMILES: c12Oc3cc4[C@H](N(CCc4cc3OC)C)Cc3cc(Oc4ccc(C[C@H]5c(c1CCN5C)cc(c2O)OC)cc4)c(cc3)OC
• Canonical SMILES: COc1cc2CCN([C@H]3c2cc1Oc1c2CCN([C@H](c2cc(c1O)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C
• InChI: InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)34-20-27(24)29(38)17-23-8-11-31(41-3)33(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(43-5)36(40)37(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30?/m1/s1
• InChIKey: CASHVZNATRNXDE-IDCGIGBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12S,25R)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2^1^4,^1^7.1^1^9,^2^3.0^3,^8.0^7,^1^2.0^2^9,^3^3]hexatriaconta-1(31),3(8),4,6,14,16,19(34),20,22,29,32,35-dodecaen-4-ol
• IUPAC Traditional name: (12S,25R)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2^1^4,^1^7.1^1^9,^2^3.0^3,^8.0^7,^1^2.0^2^9,^3^3]hexatriaconta-1(31),3(8),4,6,14,16,19(34),20,22,29,32,35-dodecaen-4-ol

Database IDs

• PubChem SID: 164239157
• PubChem CID: 16395648

CALCULATED PROPERTIES

• Acid pKa: 9.186204
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9870201
• LogD (pH = 7.4): 4.5250497
• Log P: 5.927332
• Molar Refractivity: 175.6323 cm^3
• Polarizability: 67.699234 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds