[3,4,5-tris(acetyloxy)-6-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-(acetyloxy)-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 180870
• Molecular Formular: C57H84O22
• Molecular Mass: 1121.26366
• Monoisotopic Mass: 1120.54542433
• SMILES: [C@@]123[C@]4(C2)C([C@H](C[C@H]1[C@]1([C@@]([C@@H](C2(O[C@H](C(O)(C)C)CC2)C)[C@H](C1)OC(=O)C)(CC3)C)C)OC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C([C@@H](OC1C(C(C(OC(=O)C)CO1)OC(=O)C)OC(=O)C)CC4)(C)C
• Canonical SMILES: CC(=O)OCC1OC(O[C@H]2C[C@@H]3[C@]4([C@@]5(C2C(C)(C)[C@H](CC5)OC2OCC(C(C2OC(=O)C)OC(=O)C)OC(=O)C)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2C2(C)CC[C@H](O2)C(O)(C)C)OC(=O)C)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C57H84O22/c1-27(58)67-24-38-42(71-30(4)61)44(73-32(6)63)46(75-34(8)65)50(77-38)76-35-22-39-54(14)23-36(69-28(2)59)48(55(15)18-16-41(79-55)52(11,12)66)53(54,13)20-21-56(39)26-57(56)19-17-40(51(9,10)47(35)57)78-49-45(74-33(7)64)43(72-31(5)62)37(25-68-49)70-29(3)60/h35-50,66H,16-26H2,1-15H3/t35-,36-,37?,38?,39-,40-,41-,42?,43?,44?,45?,46?,47?,48-,49?,50?,53+,54-,55?,56-,57+/m0/s1
• InChIKey: LUPOASRLTFUNMI-WGWFWKEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,4,5-tris(acetyloxy)-6-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-(acetyloxy)-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-9-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [3,4,5-tris(acetyloxy)-6-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-(acetyloxy)-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-{[3,4,5-tris(acetyloxy)oxan-2-yl]oxy}pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-9-yl]oxy}oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164236780
• PubChem CID: 16395071

CALCULATED PROPERTIES

• Acid pKa: 14.325326
• H Acceptors: 14
• H Donor: 1
• LogD (pH = 5.5): 3.2174602
• LogD (pH = 7.4): 3.2174602
• Log P: 3.2174602
• Molar Refractivity: 267.7921 cm^3
• Polarizability: 110.492584 Å^3
• Polar Surface Area: 276.78 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds