(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-26-(dimethylamino)-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(28),2,4,9,19,21,25-heptaen-2-yl benzoate

• ChemBase ID: 211970
• Molecular Formular: C46H54N2O13
• Molecular Mass: 842.92656
• Monoisotopic Mass: 842.3625898
• 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)N(C)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)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)N(C)C
• InChI: InChI=1S/C46H54N2O13/c1-22-16-15-17-23(2)44(55)47-34-35(48(9)10)39(53)31-32(38(34)52)41(60-45(56)29-18-13-12-14-19-29)27(6)42-33(31)43(54)46(8,61-42)58-21-20-30(57-11)24(3)40(59-28(7)49)26(5)37(51)25(4)36(22)50/h12-22,24-26,30,36-37,40,50-51H,1-11H3,(H,47,55)/b16-15+,21-20+,23-17-/t22-,24+,25+,26-,30-,36-,37-,40+,46-/m0/s1
• InChIKey: BZWHQGDEECXEJI-VAIJICMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-26-(dimethylamino)-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(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)-26-(dimethylamino)-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(28),2,4,9,19,21,25-heptaen-2-yl benzoate

Database IDs

• PubChem SID: 164267880
• PubChem CID: 16404181

CALCULATED PROPERTIES

• Acid pKa: 12.5532465
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 4.3631573
• LogD (pH = 7.4): 4.3631554
• Log P: 4.3631577
• Molar Refractivity: 229.2333 cm^3
• Polarizability: 86.68703 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