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

• ChemBase ID: 181466
• Molecular Formular: C63H92O26
• Molecular Mass: 1265.38898
• Monoisotopic Mass: 1264.58768306
• 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(OC(=O)C)CO1)OC(=O)C)OC(=O)C)C([C@@H](OC1C(C(C(OC(=O)C)CO1)OC(=O)C)OC1C(C(C(OC(=O)C)CO1)OC(=O)C)OC(=O)C)CC4)(C)C
• Canonical SMILES: CC(=O)OC1COC(C(C1OC(=O)C)OC1OCC(C(C1OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]1CC[C@]23C(C1(C)C)[C@@H](OC1OCC(C(C1OC(=O)C)OC(=O)C)OC(=O)C)C[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([C@@H]2C1(C)CC[C@H](O1)C(O)(C)C)OC(=O)C)C
• InChI: InChI=1S/C63H92O26/c1-29(64)77-39-24-60(15)43-23-38(86-54-49(84-36(8)71)46(81-33(5)68)40(25-74-54)78-30(2)65)52-57(10,11)44(18-20-63(52)28-62(43,63)22-21-59(60,14)53(39)61(16)19-17-45(89-61)58(12,13)73)87-55-51(48(83-35(7)70)42(26-75-55)80-32(4)67)88-56-50(85-37(9)72)47(82-34(6)69)41(27-76-56)79-31(3)66/h38-56,73H,17-28H2,1-16H3/t38-,39-,40?,41?,42?,43-,44-,45-,46?,47?,48?,49?,50?,51?,52?,53-,54?,55?,56?,59+,60-,61?,62-,63+/m0/s1
• InChIKey: VBTDDIDUOQRASE-RYDFOSICSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237376
• PubChem CID: 16395208

CALCULATED PROPERTIES

• Acid pKa: 14.325326
• H Acceptors: 17
• H Donor: 1
• LogD (pH = 5.5): 3.1484199
• LogD (pH = 7.4): 3.1484199
• Log P: 3.1484199
• Molar Refractivity: 297.4319 cm^3
• Polarizability: 123.10208 Å^3
• Polar Surface Area: 321.54 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds