(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-26-(2,6-dimethylmorpholin-4-yl)-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: 203248
• Molecular Formular: C50H60N2O14
• Molecular Mass: 913.0164
• Monoisotopic Mass: 912.40445461
• 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)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)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)N1CC(C)OC(C1)C
• InChI: InChI=1S/C50H60N2O14/c1-24-16-15-17-25(2)48(59)51-38-39(52-22-26(3)63-27(4)23-52)43(57)35-36(42(38)56)45(65-49(60)33-18-13-12-14-19-33)31(8)46-37(35)47(58)50(10,66-46)62-21-20-34(61-11)28(5)44(64-32(9)53)30(7)41(55)29(6)40(24)54/h12-21,24,26-30,34,40-41,44,54-55H,22-23H2,1-11H3,(H,51,59)/b16-15+,21-20+,25-17-/t24-,26?,27?,28+,29+,30-,34-,40-,41-,44+,50-/m0/s1
• InChIKey: DYCBCGZSPKZVRY-ASLKBQIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-13-(acetyloxy)-26-(2,6-dimethylmorpholin-4-yl)-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-(2,6-dimethylmorpholin-4-yl)-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: 164259158
• PubChem CID: 16400626

CALCULATED PROPERTIES

• Acid pKa: 12.550854
• H Acceptors: 13
• H Donor: 3
• LogD (pH = 5.5): 4.9778075
• LogD (pH = 7.4): 4.9778047
• Log P: 4.9778075
• Molar Refractivity: 247.1454 cm^3
• Polarizability: 94.026215 Å^3
• Polar Surface Area: 213.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds