(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 furan-3-carboxylate

• ChemBase ID: 304894
• Molecular Formular: C41H47NO19
• Molecular Mass: 857.80718
• Monoisotopic Mass: 857.27422829
• 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)c1ccoc1)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)c3ccoc3)[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/C41H47NO19/c1-19-11-12-27-26(10-9-14-42-27)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)25-13-15-52-16-25)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-10,13-16,19,28-34,51H,11-12,17-18H2,1-8H3/t19?,28?,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1
• InChIKey: QFIYSPKZWOALMZ-KVITVWAGSA-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 furan-3-carboxylate
• 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 furan-3-carboxylate
• Synonyms: Wilforgine

Database IDs

• CAS Number: 37239-47-7

CALCULATED PROPERTIES

• Acid pKa: 12.735259
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 0.85233295
• LogD (pH = 7.4): 0.85301274
• Log P: 0.85302347
• Molar Refractivity: 196.007 cm^3
• Polarizability: 79.82235 Å^3
• Polar Surface Area: 265.89 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 93.0