(2S,3R,4S,5R)-2-{[(2S,3R,4S,5R)-3,5-dihydroxy-2-{[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy}oxan-4-yl]oxy}oxane-3,4,5-triol

• ChemBase ID: 304624
• Molecular Formular: C40H64O13
• Molecular Mass: 752.92836
• Monoisotopic Mass: 752.43469211
• SMILES: C1[C@@H](C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@@H]1[C@]4([C@@H]2O)O[C@@H](C[C@H]1C)[C@H](O4)C(C)(C)O)C)C)C3)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O
• Canonical SMILES: O[C@@H]1CO[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)[C@@H](O)[C@@]13[C@@H]2[C@H](C)C[C@H](O1)[C@H](O3)C(O)(C)C)C
• InChI: InChI=1S/C40H64O13/c1-18-14-21-30(35(4,5)47)53-40(52-21)29(18)36(6)12-13-39-17-38(39)11-10-24(34(2,3)22(38)8-9-23(39)37(36,7)33(40)46)50-32-27(45)28(20(42)16-49-32)51-31-26(44)25(43)19(41)15-48-31/h18-33,41-47H,8-17H2,1-7H3/t18-,19-,20-,21-,22+,23+,24+,25+,26-,27-,28+,29-,30+,31+,32+,33-,36-,37-,38-,39+,40+/m1/s1
• InChIKey: FQXVWSGUAKXSLO-CKLOPMIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R)-2-{[(2S,3R,4S,5R)-3,5-dihydroxy-2-{[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^1,^1^8.0^3,^1^7.0^4,^1^4.0^7,^1^2.0^1^2,^1^4]tetracosan-9-yl]oxy}oxan-4-yl]oxy}oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5R)-2-{[(2S,3R,4S,5R)-3,5-dihydroxy-2-{[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^1,^1^8.0^3,^1^7.0^4,^1^4.0^7,^1^2.0^1^2,^1^4]tetracosan-9-yl]oxy}oxan-4-yl]oxy}oxane-3,4,5-triol
• Synonyms: Cimiside B

Database IDs

• CAS Number: 152685-91-1

CALCULATED PROPERTIES

• Acid pKa: 11.921651
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): 1.8429298
• LogD (pH = 7.4): 1.842917
• Log P: 1.84293
• Molar Refractivity: 185.9462 cm^3
• Polarizability: 76.51976 Å^3
• Polar Surface Area: 196.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder