(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-26-(piperidin-1-yl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-2-yl benzoate

• ChemBase ID: 202661
• Molecular Formular: C49H58N2O13
• Molecular Mass: 882.99042
• Monoisotopic Mass: 882.39388993
• 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)c1ccccc1)N1CCCCC1
• 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)c2ccccc2)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)N1CCCCC1
• InChI: InChI=1S/C49H58N2O13/c1-25-17-16-18-26(2)47(58)50-37-38(51-22-14-11-15-23-51)42(56)34-35(41(37)55)44(63-48(59)32-19-12-10-13-20-32)30(6)45-36(34)46(57)49(8,64-45)61-24-21-33(60-9)27(3)43(62-31(7)52)29(5)40(54)28(4)39(25)53/h10,12-13,16-21,24-25,27-29,33,39-40,43,53-54H,11,14-15,22-23H2,1-9H3,(H,50,58)/b17-16+,24-21+,26-18-/t25-,27+,28+,29-,33-,39-,40-,43+,49-/m0/s1
• InChIKey: ZZKIZZPHRSGBCQ-LNOVMXKUSA-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-26-(piperidin-1-yl)-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 benzoate
• 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-26-(piperidin-1-yl)-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 benzoate

Database IDs

• PubChem SID: 164258571
• PubChem CID: 16400286

CALCULATED PROPERTIES

• Acid pKa: 12.551676
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 5.213524
• LogD (pH = 7.4): 5.2135215
• Log P: 5.213524
• Molar Refractivity: 241.3753 cm^3
• Polarizability: 91.47132 Å^3
• Polar Surface Area: 204.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds