(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 4-methylbenzoate

• ChemBase ID: 213576
• Molecular Formular: C50H56N2O12
• Molecular Mass: 876.98584
• Monoisotopic Mass: 876.38332524
• 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)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)O)C)O)C)O)C)/C)Nc1ccc(cc1)C
• InChI: InChI=1S/C50H56N2O12/c1-24-14-18-32(19-15-24)49(60)63-45-31(8)46-37-35-36(45)44(57)39(38(43(35)56)51-33-20-16-25(2)17-21-33)52-48(59)27(4)13-11-12-26(3)40(53)29(6)42(55)30(7)41(54)28(5)34(61-10)22-23-62-50(9,64-46)47(37)58/h11-23,26,28-30,34,40-42,51,53-55H,1-10H3,(H,52,59)/b12-11+,23-22+,27-13-/t26-,28+,29+,30+,34-,40-,41+,42-,50-/m0/s1
• InChIKey: HMKFAVZUWUBUOL-YPRRYRPJSA-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 4-methylbenzoate
• 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 4-methylbenzoate

Database IDs

• PubChem SID: 164269486
• PubChem CID: 16405117

CALCULATED PROPERTIES

• Acid pKa: 12.408742
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): 6.2047296
• LogD (pH = 7.4): 6.2047257
• Log P: 6.2047296
• Molar Refractivity: 246.4279 cm^3
• Polarizability: 92.24556 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