(2-{20-[2-(dimethylamino)ethyl]-4,12,13,14,18-pentamethoxy-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10,12,14,17(29),18,20,22,24,27-tetradecaen-11-yl}ethyl)dimethylamine

• ChemBase ID: 183542
• Molecular Formular: C41H48N2O7
• Molecular Mass: 680.82902
• Monoisotopic Mass: 680.34615189
• SMILES: c12c(c(c(c(c2/C=C\c2cc(Oc3ccc(/C=C\c4c(cc(c(O1)c4)OC)CCN(C)C)cc3)c(cc2)OC)CCN(C)C)OC)OC)OC
• Canonical SMILES: COc1c(OC)c2Oc3cc(/C=C\c4ccc(Oc5cc(/C=C\c2c(c1OC)CCN(C)C)ccc5OC)cc4)c(cc3OC)CCN(C)C
• InChI: InChI=1S/C41H48N2O7/c1-42(2)22-20-30-25-35(45-6)37-26-29(30)15-10-27-11-16-31(17-12-27)49-36-24-28(14-19-34(36)44-5)13-18-32-33(21-23-43(3)4)38(46-7)40(47-8)41(48-9)39(32)50-37/h10-19,24-26H,20-23H2,1-9H3/b15-10-,18-13-
• InChIKey: ZMVLERJQWHZABW-NMCJNXKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{20-[2-(dimethylamino)ethyl]-4,12,13,14,18-pentamethoxy-2,16-dioxapentacyclo[22.2.2.1^3,^7.1^1^7,^2^1.0^1^0,^1^5]triaconta-1(26),3,5,7(30),8,10,12,14,17(29),18,20,22,24,27-tetradecaen-11-yl}ethyl)dimethylamine
• IUPAC Traditional name: (2-{20-[2-(dimethylamino)ethyl]-4,12,13,14,18-pentamethoxy-2,16-dioxapentacyclo[22.2.2.1^3,^7.1^1^7,^2^1.0^1^0,^1^5]triaconta-1(26),3,5,7(30),8,10,12,14,17(29),18,20,22,24,27-tetradecaen-11-yl}ethyl)dimethylamine

Database IDs

• PubChem SID: 164239452
• PubChem CID: 4361536

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.0481591
• LogD (pH = 7.4): 4.2939167
• Log P: 7.352016
• Molar Refractivity: 202.3026 cm^3
• Polarizability: 77.25677 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds