(2S,5R)-2-{[(2S,5R)-2-{[(3R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,15'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-en-15'-oloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 205881
• Molecular Formular: C50H80O23
• Molecular Mass: 1049.1564
• Monoisotopic Mass: 1048.50903882
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](O[C@@H]3C(C([C@@H](O[C@H]5C(C(O[C@@H]6C(C([C@@H](CO6)O)O)O)[C@@H](C(O5)CO)O)O[C@H]5C(C([C@H](C(O5)CO)O)O)O)C(O3)CO)O)O)[C@@H](C4)O)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)C
• Canonical SMILES: OCC1O[C@H](O[C@@H]2CC3=CC[C@@H]4C([C@]3(C[C@H]2O)C)CC[C@]2(C4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)C(C([C@H]1O[C@@H]1OC(CO)[C@H](C(C1O[C@@H]1OC(CO)[C@@H](C(C1O)O)O)O[C@H]1OC[C@H](C(C1O)O)O)O)O)O
• InChI: InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h5,19-20,22-47,51-63H,6-18H2,1-4H3/t19-,20+,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-/m1/s1
• InChIKey: XVPVVWNZAJAPLF-PZTHTQNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R)-2-{[(2S,5R)-2-{[(3R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,15'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan]-18'-en-15'-oloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,5R)-2-{[(2S,5R)-2-{[(3R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'S,2R,4'S,5R,7'S,8'R,9'S,13'R,15'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan]-18'-en-15'-oloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164261791
• PubChem CID: 16401472

CALCULATED PROPERTIES

• Acid pKa: 11.755401
• H Acceptors: 23
• H Donor: 13
• LogD (pH = 5.5): -2.600606
• LogD (pH = 7.4): -2.600625
• Log P: -2.6006057
• Molar Refractivity: 245.3181 cm^3
• Polarizability: 100.834755 Å^3
• Polar Surface Area: 355.29 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds