[(1S,4aR,5S,7aS)-5-(acetyloxy)-1-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl]methyl acetate

• ChemBase ID: 181653
• Molecular Formular: C27H34O15
• Molecular Mass: 598.54986
• Monoisotopic Mass: 598.18977039
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@@H]1O[C@H]1[C@@H]2C(=C[C@H]([C@@H]2C=CO1)OC(=O)C)COC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C27H34O15/c1-12(28)35-10-18-9-20(37-14(3)30)19-7-8-34-26(22(18)19)42-27-25(40-17(6)33)24(39-16(5)32)23(38-15(4)31)21(41-27)11-36-13(2)29/h7-9,19-27H,10-11H2,1-6H3/t19-,20+,21+,22+,23+,24-,25+,26-,27+/m0/s1
• InChIKey: QDMIKXRCDANJJI-QSAZERPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,4aR,5S,7aS)-5-(acetyloxy)-1-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl]methyl acetate
• IUPAC Traditional name: [(1S,4aR,5S,7aS)-5-(acetyloxy)-1-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl]methyl acetate

Database IDs

• PubChem SID: 164237563
• PubChem CID: 16395251

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): -0.53511745
• LogD (pH = 7.4): -0.53511745
• Log P: -0.53511745
• Molar Refractivity: 134.0858 cm^3
• Polarizability: 54.905563 Å^3
• Polar Surface Area: 185.49 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds