(1R,14S)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaene hydrate

• ChemBase ID: 185164
• Molecular Formular: C39H46N2O8
• Molecular Mass: 670.79114
• Monoisotopic Mass: 670.32541644
• SMILES: c12c3c(c(c(c1CCN([C@H]2Cc1cc(Oc2ccc(C[C@@H]4c5cc(O3)c(cc5CCN4C)OC)cc2)c(cc1)OC)C)OC)OC)OC.O
• Canonical SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1N(C)CCc3c1cc(Oc1c4[C@H](C2)N(C)CCc4c(c(c1OC)OC)OC)c(OC)c3.O
• InChI: InChI=1S/C39H44N2O7.H2O/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34;/h8-13,20-22,29-30H,14-19H2,1-7H3;1H2/t29-,30+;/m1./s1
• InChIKey: BGETTXWUMUICND-GNSKLVJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,14S)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^4,^1^8.0^2^7,^3^1.0^2^2,^3^3]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaene hydrate
• IUPAC Traditional name: (1R,14S)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^4,^1^8.0^2^7,^3^1.0^2^2,^3^3]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaene hydrate

Database IDs

• PubChem SID: 164241074
• PubChem CID: 16396198

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.12924
• LogD (pH = 7.4): 4.658131
• Log P: 6.3205914
• Molar Refractivity: 186.5778 cm^3
• Polarizability: 72.13038 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Genuine Natural Compounds