(1R,14S)-20,21,25-trimethoxy-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-6-ol

• ChemBase ID: 191868
• Molecular Formular: C37H40N2O6
• Molecular Mass: 608.7233
• Monoisotopic Mass: 608.28863701
• SMILES: c12c3[C@@H](N(CCc3cc(c2OC)OC)C)Cc2ccc(Oc3c(ccc(C[C@H]4c5cc(O1)c(cc5CCN4C)OC)c3)O)cc2
• Canonical SMILES: COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc(c1OC)OC)C
• InChI: InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1
• InChIKey: HGNHIFJNOKGSKI-WDYNHAJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,14S)-20,21,25-trimethoxy-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-6-ol
• IUPAC Traditional name: (1R,14S)-20,21,25-trimethoxy-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-6-ol

Database IDs

• PubChem SID: 164247778
• PubChem CID: 442333

CALCULATED PROPERTIES

• Acid pKa: 8.941856
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1064757
• LogD (pH = 7.4): 4.6233277
• Log P: 5.722184
• Molar Refractivity: 175.6323 cm^3
• Polarizability: 67.69852 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds