(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,4-dimethoxyphenyl)amino]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl acetate

• ChemBase ID: 211750
• Molecular Formular: C45H54N2O14
• Molecular Mass: 846.91526
• Monoisotopic Mass: 846.35750442
• SMILES: C12=C(C(=O)c3c(C1=O)c(c(c1c3C(=O)[C@](O1)(O/C=C/[C@@H]([C@H]([C@H]([C@H]([C@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)C)O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C45H54N2O14/c1-20-13-12-14-21(2)44(55)47-35-34(46-27-15-16-29(57-10)30(19-27)58-11)39(52)31-32(40(35)53)38(51)25(6)42-33(31)43(54)45(8,61-42)59-18-17-28(56-9)22(3)41(60-26(7)48)24(5)37(50)23(4)36(20)49/h12-20,22-24,28,36-37,41,46,49-51H,1-11H3,(H,47,55)/b13-12+,18-17+,21-14-/t20-,22+,23+,24-,28-,36-,37-,41+,45-/m0/s1
• InChIKey: CZCYLMJWKDADHN-VRWKUANESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,4-dimethoxyphenyl)amino]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl acetate
• IUPAC Traditional name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-[(3,4-dimethoxyphenyl)amino]-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl acetate

Database IDs

• PubChem SID: 164267660
• PubChem CID: 16404051

CALCULATED PROPERTIES

• Acid pKa: 7.978432
• H Acceptors: 14
• H Donor: 5
• LogD (pH = 5.5): 3.9872413
• LogD (pH = 7.4): 3.887959
• Log P: 3.9886692
• Molar Refractivity: 228.6014 cm^3
• Polarizability: 86.12328 Å^3
• Polar Surface Area: 225.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds