(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-(2,6-dimethylmorpholin-4-yl)-2,15,17-trihydroxy-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-13-yl acetate

• ChemBase ID: 203940
• Molecular Formular: C43H56N2O13
• Molecular Mass: 808.91034
• Monoisotopic Mass: 808.37823986
• 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)O)N1CC(OC(C1)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)O)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)N1CC(C)OC(C1)C
• InChI: InChI=1S/C43H56N2O13/c1-19-13-12-14-20(2)42(53)44-32-33(45-17-21(3)56-22(4)18-45)38(51)29-30(37(32)50)36(49)26(8)40-31(29)41(52)43(10,58-40)55-16-15-28(54-11)23(5)39(57-27(9)46)25(7)35(48)24(6)34(19)47/h12-16,19,21-25,28,34-35,39,47-49H,17-18H2,1-11H3,(H,44,53)/b13-12+,16-15+,20-14-/t19-,21?,22?,23+,24+,25-,28-,34-,35-,39+,43-/m0/s1
• InChIKey: BRABDVQJAQWAGD-QSOQGZSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-(2,6-dimethylmorpholin-4-yl)-2,15,17-trihydroxy-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-13-yl acetate
• IUPAC Traditional name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-26-(2,6-dimethylmorpholin-4-yl)-2,15,17-trihydroxy-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-13-yl acetate

Database IDs

• PubChem SID: 164259850
• PubChem CID: 16401021

CALCULATED PROPERTIES

• Acid pKa: 7.979038
• H Acceptors: 13
• H Donor: 4
• LogD (pH = 5.5): 3.6613808
• LogD (pH = 7.4): 3.5622218
• Log P: 3.6628067
• Molar Refractivity: 217.3234 cm^3
• Polarizability: 82.506874 Å^3
• Polar Surface Area: 207.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds