(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl benzoate

• ChemBase ID: 304895
• Molecular Formular: C43H49NO18
• Molecular Mass: 867.84506
• Monoisotopic Mass: 867.29496373
• SMILES: [C@H]1([C@H]2[C@H]([C@@]34[C@]([C@@H]1OC(=O)C)([C@H]([C@H]([C@@H]([C@]3(C)O)OC(=O)C(CCc1c(cccn1)C(=O)OC[C@@]2(O4)C)C)OC(=O)c1ccccc1)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@]([C@@]42O[C@@]([C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)C)(C)O
• InChI: InChI=1S/C43H49NO18/c1-21-16-17-29-28(15-12-18-44-29)39(52)55-19-40(7)30-31(56-23(3)46)35(58-25(5)48)42(20-54-22(2)45)36(59-26(6)49)32(60-38(51)27-13-10-9-11-14-27)34(61-37(21)50)41(8,53)43(42,62-40)33(30)57-24(4)47/h9-15,18,21,30-36,53H,16-17,19-20H2,1-8H3/t21?,30?,31-,32+,33-,34+,35-,36+,40+,41+,42-,43+/m1/s1
• InChIKey: ZOCKGJZEUVPPPI-OVNSFIHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^1,^2^1.0^3,^2^4.0^7,^1^2]hexacosa-7(12),8,10-trien-19-yl benzoate
• IUPAC Traditional name: (1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^1,^2^1.0^3,^2^4.0^7,^1^2]hexacosa-7(12),8,10-trien-19-yl benzoate
• Synonyms: Wilforine

Database IDs

• CAS Number: 11088-09-8

CALCULATED PROPERTIES

• Acid pKa: 12.735259
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 1.7120874
• LogD (pH = 7.4): 1.7127672
• Log P: 1.712778
• Molar Refractivity: 203.4936 cm^3
• Polarizability: 82.81353 Å^3
• Polar Surface Area: 252.75 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.0