(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-2-{[(1R,4S,6R,7S,8R,9S,13S,16R,18S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-5-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 217346
• Molecular Formular: C56H94O27
• Molecular Mass: 1199.32936
• Monoisotopic Mass: 1198.59824775
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@H](C[C@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H](CO5)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CC4)CC3)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@](O2)(CC[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)O)C)C
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3CC[C@]4([C@H](C3)CC[C@@H]3C4CC[C@]4(C3C[C@H]3[C@@H]4[C@H](C)[C@@](O3)(O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)O[C@@H]([C@H]([C@@H]2O)O[C@@H]2OC[C@@H]([C@H]([C@H]2O)O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C56H94O27/c1-21(18-73-50-44(69)40(65)37(62)31(16-57)78-50)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)77-53-48(82-52-45(70)41(66)38(63)32(17-58)79-52)46(71)47(81-51-42(67)36(61)29(59)19-74-51)33(80-53)20-75-49-43(68)39(64)35(60)23(3)76-49/h21-53,57-72H,6-20H2,1-5H3/t21-,22-,23-,24-,25+,26+,27?,28?,29-,30-,31+,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42+,43+,44+,45+,46-,47+,48+,49+,50+,51-,52-,53+,54-,55-,56+/m0/s1
• InChIKey: HAHSDJYFFKOLFV-RLOQLWNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-2-{[(1R,4S,6R,7S,8R,9S,13S,16R,18S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan-16-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-5-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-2-{[(1R,4S,6R,7S,8R,9S,13S,16R,18S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan-16-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-5-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164273256
• PubChem CID: 16407405

CALCULATED PROPERTIES

• Acid pKa: 11.463046
• H Acceptors: 27
• H Donor: 16
• LogD (pH = 5.5): -3.0057523
• LogD (pH = 7.4): -3.0057895
• Log P: -3.0057518
• Molar Refractivity: 277.4863 cm^3
• Polarizability: 114.81281 Å^3
• Polar Surface Area: 425.21 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds