(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-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl 4-methylbenzoate

• ChemBase ID: 213172
• Molecular Formular: C45H51NO13
• Molecular Mass: 813.88534
• Monoisotopic Mass: 813.3360407
• SMILES: c12c3c4c(c(c1O[C@@](C2=O)(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)NC(=CC3=O)C4=O)/C)C)O)C)O)C)OC(=O)C)C)OC)C)C)OC(=O)c1ccc(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
• InChI: InChI=1S/C45H51NO13/c1-21-14-16-29(17-15-21)44(54)58-40-27(7)41-35-33-31(48)20-30(38(51)34(33)40)46-43(53)23(3)13-11-12-22(2)36(49)25(5)37(50)26(6)39(57-28(8)47)24(4)32(55-10)18-19-56-45(9,59-41)42(35)52/h11-20,22,24-26,32,36-37,39,49-50H,1-10H3,(H,46,53)/b12-11+,19-18+,23-13-/t22-,24+,25+,26-,32-,36-,37-,39+,45-/m0/s1
• InChIKey: SGIFVQSXMNEDSK-CLUCLKIHSA-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-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1,3,5(28),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-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^4,^7.0^5,^2^8]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl 4-methylbenzoate

Database IDs

• PubChem SID: 164269082
• PubChem CID: 16404898

CALCULATED PROPERTIES

• Acid pKa: 10.847091
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): 5.216788
• LogD (pH = 7.4): 5.216642
• Log P: 5.2167897
• Molar Refractivity: 220.5803 cm^3
• Polarizability: 83.62877 Å^3
• Polar Surface Area: 201.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds