(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 3-chloro-4-methylbenzoate

• ChemBase ID: 202543
• Molecular Formular: C52H57ClN2O13
• Molecular Mass: 953.46758
• Monoisotopic Mass: 952.35491757
• 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)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(c(c2)Cl)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/C52H57ClN2O13/c1-24-15-19-34(20-16-24)54-40-41-45(60)38-37(44(40)59)39-48(31(8)47(38)67-51(63)33-18-17-25(2)35(53)23-33)68-52(10,49(39)61)65-22-21-36(64-11)28(5)46(66-32(9)56)30(7)43(58)29(6)42(57)26(3)13-12-14-27(4)50(62)55-41/h12-23,26,28-30,36,42-43,46,54,57-58H,1-11H3,(H,55,62)/b13-12+,22-21+,27-14-/t26-,28+,29+,30-,36-,42-,43-,46+,52-/m0/s1
• InChIKey: DSXDISLVSNGDAA-SGRWRLHNSA-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 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-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 3-chloro-4-methylbenzoate

Database IDs

• PubChem SID: 164258453
• PubChem CID: 16400217

CALCULATED PROPERTIES

• Acid pKa: 12.41196
• H Acceptors: 12
• H Donor: 4
• LogD (pH = 5.5): 7.2499
• LogD (pH = 7.4): 7.249896
• Log P: 7.2499
• Molar Refractivity: 260.3842 cm^3
• Polarizability: 97.98909 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