(7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-13,15,17-trihydroxy-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 2-chlorobenzoate

• ChemBase ID: 212137
• Molecular Formular: C49H53ClN2O12
• Molecular Mass: 897.40432
• Monoisotopic Mass: 896.32870283
• 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)O)C)OC)C)C)OC(=O)c1c(Cl)cccc1)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)c2ccccc2Cl)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]1C)O)C)O)C)O)C)/C)Nc1ccc(cc1)C
• InChI: InChI=1S/C49H53ClN2O12/c1-23-17-19-30(20-18-23)51-37-38-43(57)35-34(42(37)56)36-45(29(7)44(35)63-48(60)31-15-10-11-16-32(31)50)64-49(8,46(36)58)62-22-21-33(61-9)26(4)40(54)28(6)41(55)27(5)39(53)24(2)13-12-14-25(3)47(59)52-38/h10-22,24,26-28,33,39-41,51,53-55H,1-9H3,(H,52,59)/b13-12+,22-21+,25-14-/t24-,26+,27+,28+,33-,39-,40+,41-,49-/m0/s1
• InChIKey: WWZDOUGJVPBIAE-PACQFBCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-13,15,17-trihydroxy-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 2-chlorobenzoate
• IUPAC Traditional name: (7S,9E,11S,12S,13S,14S,15S,16R,17S,18S,19E,21Z)-13,15,17-trihydroxy-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 2-chlorobenzoate

Database IDs

• PubChem SID: 164268047
• PubChem CID: 16404277

CALCULATED PROPERTIES

• Acid pKa: 12.408741
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): 6.295353
• LogD (pH = 7.4): 6.295349
• Log P: 6.295353
• Molar Refractivity: 246.1915 cm^3
• Polarizability: 92.40227 Å^3
• Polar Surface Area: 207.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds