(14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16,18,21(36),22,24,31,34,37-dodecaene

• ChemBase ID: 195371
• Molecular Formular: C37H38N2O6
• Molecular Mass: 606.70742
• Monoisotopic Mass: 606.27298695
• SMILES: c12c3[C@@H](N(CCc3cc3c2OCO3)C)Cc2ccc(Oc3cc(C[C@H]4c5cc(O1)c(cc5CCN4C)OC)ccc3OC)cc2
• Canonical SMILES: COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C
• InChI: InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1
• InChIKey: YVPXVXANRNDGTA-WDYNHAJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^1^6,^1^9.1^3,^1^0.1^2^1,^2^5.0^4,^8.0^3^1,^3^5.0^1^4,^3^9]nonatriaconta-1(33),3(39),4(8),9,16,18,21(36),22,24,31,34,37-dodecaene
• IUPAC Traditional name: (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^1^6,^1^9.1^3,^1^0.1^2^1,^2^5.0^4,^8.0^3^1,^3^5.0^1^4,^3^9]nonatriaconta-1(33),3(39),4(8),9,16,18,21(36),22,24,31,34,37-dodecaene

Database IDs

• PubChem SID: 164251281
• PubChem CID: 10206

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1844261
• LogD (pH = 7.4): 4.7282033
• Log P: 6.4168386
• Molar Refractivity: 172.9551 cm^3
• Polarizability: 67.03758 Å^3
• Polar Surface Area: 61.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Genuine Natural Compounds