(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylphenyl)amino]-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-2-yl 4-methylbenzoate

• ChemBase ID: 203462
• Molecular Formular: C52H58N2O13
• Molecular Mass: 919.02252
• Monoisotopic Mass: 918.39388993
• 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)OC(=O)c1ccc(cc1)C)Nc1ccc(cc1)C
• Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c2C(=O)C(=C(C(=O)c2c(c3C)OC(=O)c2ccc(cc2)C)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(cc1)C
• InChI: InChI=1S/C52H58N2O13/c1-25-15-19-34(20-16-25)51(62)66-47-32(8)48-39-37-38(47)45(59)41(40(44(37)58)53-35-21-17-26(2)18-22-35)54-50(61)28(4)14-12-13-27(3)42(56)30(6)43(57)31(7)46(65-33(9)55)29(5)36(63-11)23-24-64-52(10,67-48)49(39)60/h12-24,27,29-31,36,42-43,46,53,56-57H,1-11H3,(H,54,61)/b13-12+,24-23+,28-14-/t27-,29+,30+,31-,36-,42-,43-,46+,52-/m0/s1
• InChIKey: ZIYPSJOHPCMRHG-GVONIHSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylphenyl)amino]-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-2-yl 4-methylbenzoate
• IUPAC Traditional name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylphenyl)amino]-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-2-yl 4-methylbenzoate

Database IDs

• PubChem SID: 164259372
• PubChem CID: 16400754

CALCULATED PROPERTIES

• Acid pKa: 12.41196
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): 6.645855
• LogD (pH = 7.4): 6.645851
• Log P: 6.645855
• Molar Refractivity: 255.5794 cm^3
• Polarizability: 96.08846 Å^3
• Polar Surface Area: 213.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds