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

• ChemBase ID: 206410
• Molecular Formular: C49H80O24
• Molecular Mass: 1053.1451
• Monoisotopic Mass: 1052.50395344
• SMILES: [C@@]12([C@](C[C@@H](O[C@@H]3C(C([C@@H](O[C@H]4C(C(O[C@H]5C(C([C@@H](CO5)O)O)O)[C@@H](CO4)O)O[C@H]4C(C([C@H](C(O4)CO)O)O)O)C(O3)CO)O)O)[C@@H](C2)O)([C@@H](C[C@H]2C3[C@@]([C@@H]4[C@@H](O[C@]5([C@H]4C)OC[C@@H](CC5)C)C3)(CCC12)C)O)O)C
• Canonical SMILES: OCC1O[C@H](O[C@@H]2C[C@]3(O)[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)CC[C@H](CO2)C)C)C)C(C([C@H]1O[C@@H]1OC[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/C49H80O24/c1-18-5-8-49(66-15-18)19(2)31-26(73-49)10-22-20-9-30(55)48(63)12-27(23(52)11-47(48,4)21(20)6-7-46(22,31)3)67-43-38(62)35(59)40(29(14-51)69-43)71-45-41(72-44-37(61)34(58)33(57)28(13-50)68-44)39(25(54)17-65-45)70-42-36(60)32(56)24(53)16-64-42/h18-45,50-63H,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-/m1/s1
• InChIKey: RBFNEOONBAEQRW-YMVFPCIKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262320
• PubChem CID: 42648600

CALCULATED PROPERTIES

• Acid pKa: 11.766181
• H Acceptors: 24
• H Donor: 14
• LogD (pH = 5.5): -3.871689
• LogD (pH = 7.4): -3.8717074
• Log P: -3.8716888
• Molar Refractivity: 241.3516 cm^3
• Polarizability: 99.95331 Å^3
• Polar Surface Area: 375.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds