3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,12aR)-10-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

• ChemBase ID: 206769
• Molecular Formular: C58H94O25
• Molecular Mass: 1191.35196
• Monoisotopic Mass: 1190.60841851
• SMILES: [C@]12(C(=CCC3[C@]1(CCC1[C@@]3(CCC(C1(C)C)OC1C(OC3C(C(OC4C(C(C(CO4)O)O)O)C(C(O3)C)O)O)C(C(CO1)O)O)C)C)C1[C@@](C(=O)OC3C(C(C(C(O3)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)(CC2)CCC(C1)(C)C)C
• Canonical SMILES: OCC1OC(OCC2OC(OC(=O)[C@]34CC[C@@]5(C(=CCC6[C@@]5(C)CCC5[C@]6(C)CCC(C5(C)C)OC5OCC(C(C5OC5OC(C)C(C(C5O)OC5OCC(C(C5O)O)O)O)O)O)C4CC(CC3)(C)C)C)C(C(C2O)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C58H94O25/c1-24-34(62)45(81-48-41(69)35(63)27(60)21-74-48)44(72)50(77-24)82-46-36(64)28(61)22-75-51(46)80-33-12-13-55(6)31(54(33,4)5)11-14-57(8)32(55)10-9-25-26-19-53(2,3)15-17-58(26,18-16-56(25,57)7)52(73)83-49-43(71)40(68)38(66)30(79-49)23-76-47-42(70)39(67)37(65)29(20-59)78-47/h9,24,26-51,59-72H,10-23H2,1-8H3/t24?,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?,55-,56+,57+,58-/m0/s1
• InChIKey: BGKLFKHHSFCDKC-WBMHSBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,12aR)-10-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
• IUPAC Traditional name: 3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,12aR)-10-{[3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

Database IDs

• PubChem SID: 164262679
• PubChem CID: 16401690

CALCULATED PROPERTIES

• Acid pKa: 11.670615
• H Acceptors: 24
• H Donor: 14
• LogD (pH = 5.5): -0.44899768
• LogD (pH = 7.4): -0.44902065
• Log P: -0.44899738
• Molar Refractivity: 282.2402 cm^3
• Polarizability: 116.235115 Å^3
• Polar Surface Area: 392.59 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds