(1S,14S)-6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3,5,7(36),9,11,18,20,22(33),24,26,31,34-dodecaen-19-ol hydroiodide

• ChemBase ID: 199003
• Molecular Formular: C38H43IN2O7
• Molecular Mass: 766.66169
• Monoisotopic Mass: 766.21149973
• SMILES: c12c3c(c(c(c1CCN([C@H]2Cc1ccc(Oc2cc(C[C@H]4c5cc(O3)c(cc5CCN4C)OC)ccc2OC)cc1)C)O)OC)OC.I
• Canonical SMILES: COc1cc2CCN([C@@H]3c2cc1Oc1c2[C@H](Cc4ccc(Oc5cc(C3)ccc5OC)cc4)N(C)CCc2c(c(c1OC)OC)O)C.I
• InChI: InChI=1S/C38H42N2O7.HI/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)18-23-9-12-30(42-3)32(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33;/h7-12,19-21,28-29,41H,13-18H2,1-6H3;1H/t28-,29-;/m0./s1
• InChIKey: OHYKNYCOPQKPPW-OCPPCWRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,14S)-6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^9,^1^2.1^3,^7.1^1^4,^1^8.0^2^7,^3^1.0^2^2,^3^3]hexatriaconta-3,5,7(36),9,11,18,20,22(33),24,26,31,34-dodecaen-19-ol hydroiodide
• IUPAC Traditional name: (1S,14S)-6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^9,^1^2.1^3,^7.1^1^4,^1^8.0^2^7,^3^1.0^2^2,^3^3]hexatriaconta-3,5,7(36),9,11,18,20,22(33),24,26,31,34-dodecaen-19-ol hydroiodide

Database IDs

• PubChem SID: 164254913
• PubChem CID: 52993860

CALCULATED PROPERTIES

• Acid pKa: 10.308538
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5736432
• LogD (pH = 7.4): 4.946451
• Log P: 6.1746974
• Molar Refractivity: 182.0955 cm^3
• Polarizability: 70.216606 Å^3
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HI
• Classification: Genuine Natural Compounds