(1S,2R,5S,7S,10S,11S,15S)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyl-14-[(1S)-1-[(5R,6R)-5-methyl-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]ethyl]tetracyclo[8.7.0.02,7.011,15]heptadecan-8-one

• ChemBase ID: 128754
• Molecular Formular: C45H74O17
• Molecular Mass: 887.05886
• Monoisotopic Mass: 886.49260091
• SMILES: C[C@@H]1CCC(O[C@@H]1O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)[C@@H](C)C1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@@]1(CC[C@@H](C2)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)C(=O)C[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3[C@@H](C2CC[C@H]([C@H](O2)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C45H74O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h18-27,29-43,46,48-55H,7-17H2,1-6H3/t18-,19+,20+,21+,22+,23+,24?,25+,26+,27-,29?,30-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-/m1/s1
• InChIKey: QZOALWMSYRBZSA-XSAMIUIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7S,10S,11S,15S)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyl-14-[(1S)-1-[(5R,6R)-5-methyl-6-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]ethyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-8-one
• IUPAC Traditional name: osladin
• Synonyms: Osladin

Database IDs

• CAS Number: 33650-66-7
• PubChem SID: 162223060
• PubChem CID: 441890
• Wikipedia Title: Osladin

CALCULATED PROPERTIES

• Acid pKa: 11.856123
• H Acceptors: 17
• H Donor: 9
• LogD (pH = 5.5): 1.39217
• LogD (pH = 7.4): 1.392155
• Log P: 1.3921702
• Molar Refractivity: 215.6055 cm^3
• Polarizability: 88.57321 Å^3
• Polar Surface Area: 263.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Low in water. Soluble in ethanol.
• Apperance: White crystals
• Melting Point: 202–204 °C