2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,4'S,7'S,8'R,9'S,13'R,15'R,16'R,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-15',19'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 206781
• Molecular Formular: C50H82O24
• Molecular Mass: 1067.17168
• Monoisotopic Mass: 1066.5196035
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@H](C[C@@H](OC5C(C(C(OC6C(C(OC7C(C(C(CO7)O)O)O)C(C(O6)CO)O)OC6C(C(C(C(O6)CO)O)O)O)C(O5)CO)O)O)[C@@H](C4)O)[C@H](C3)O)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OCC(CC1)C)C)C
• Canonical SMILES: OCC1OC(O[C@@H]2C[C@@H]3[C@@H](O)C[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)CCC(CO2)C)C)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)O)O)OC1OCC(C(C1O)O)O)O)O)O
• InChI: InChI=1S/C50H82O24/c1-18-5-8-50(66-16-18)19(2)32-28(74-50)10-22-20-9-24(54)23-11-27(25(55)12-49(23,4)21(20)6-7-48(22,32)3)67-45-40(64)37(61)41(31(15-53)70-45)71-47-43(73-46-39(63)36(60)34(58)29(13-51)68-46)42(35(59)30(14-52)69-47)72-44-38(62)33(57)26(56)17-65-44/h18-47,51-64H,5-17H2,1-4H3/t18?,19-,20+,21?,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+/m0/s1
• InChIKey: REIZDYUGEPBIJP-JTBVDRCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,4'S,7'S,8'R,9'S,13'R,15'R,16'R,18'S,19'S)-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]icosane]-15',19'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,4'S,7'S,8'R,9'S,13'R,15'R,16'R,18'S,19'S)-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]icosane]-15',19'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164262691
• PubChem CID: 16401692

CALCULATED PROPERTIES

• Acid pKa: 11.755406
• H Acceptors: 24
• H Donor: 14
• LogD (pH = 5.5): -3.5037913
• LogD (pH = 7.4): -3.5038102
• Log P: -3.503791
• Molar Refractivity: 246.0606 cm^3
• Polarizability: 101.7717 Å^3
• Polar Surface Area: 375.52 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds