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

• ChemBase ID: 203355
• Molecular Formular: C52H57ClN2O14
• Molecular Mass: 969.46698
• Monoisotopic Mass: 968.34983219
• 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)c1cc(c(cc1)C)Cl)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC1=C2NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]3(C(=O)c4c(C1=O)c(C2=O)c(OC(=O)c1ccc(c(c1)Cl)C)c(c4O3)C)C)OC)C)OC(=O)C)C)/C
• InChI: InChI=1S/C52H57ClN2O14/c1-24-15-16-32(23-35(24)53)51(63)68-47-30(7)48-39-37-38(47)45(60)41(40(44(37)59)54-33-17-19-34(64-10)20-18-33)55-50(62)26(3)14-12-13-25(2)42(57)28(5)43(58)29(6)46(67-31(8)56)27(4)36(65-11)21-22-66-52(9,69-48)49(39)61/h12-23,25,27-29,36,42-43,46,54,57-58H,1-11H3,(H,55,62)/b13-12+,22-21+,26-14-/t25-,27+,28+,29-,36-,42-,43-,46+,52-/m0/s1
• InChIKey: RZWLJXKSZSMJTM-GBUQJOKPSA-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-26-[(4-methoxyphenyl)amino]-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-2-yl 3-chloro-4-methylbenzoate
• IUPAC Traditional name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-15,17-dihydroxy-11-methoxy-26-[(4-methoxyphenyl)amino]-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-2-yl 3-chloro-4-methylbenzoate

Database IDs

• PubChem SID: 164259265
• PubChem CID: 16400688

CALCULATED PROPERTIES

• Acid pKa: 12.442871
• H Acceptors: 13
• H Donor: 4
• LogD (pH = 5.5): 6.5788074
• LogD (pH = 7.4): 6.5788035
• Log P: 6.5788074
• Molar Refractivity: 261.8062 cm^3
• Polarizability: 98.768936 Å^3
• Polar Surface Area: 222.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds