[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(3-amino-1,4-dioxo-1,4-dihydronaphthalen-2-yl)sulfanyl]oxan-2-yl]methyl acetate

• ChemBase ID: 199875
• Molecular Formular: C24H25NO11S
• Molecular Mass: 535.5204
• Monoisotopic Mass: 535.11483163
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)N)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](SC2=C(N)C(=O)c3c(C2=O)cccc3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H25NO11S/c1-10(26)32-9-16-20(33-11(2)27)21(34-12(3)28)22(35-13(4)29)24(36-16)37-23-17(25)18(30)14-7-5-6-8-15(14)19(23)31/h5-8,16,20-22,24H,9,25H2,1-4H3/t16-,20-,21+,22-,24+/m1/s1
• InChIKey: LTFIGPABABPDBR-XVKUDFEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(3-amino-1,4-dioxo-1,4-dihydronaphthalen-2-yl)sulfanyl]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(3-amino-1,4-dioxonaphthalen-2-yl)sulfanyl]oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164255785
• PubChem CID: 16399502

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.3171545
• LogD (pH = 7.4): -0.31715414
• Log P: -0.3171541
• Molar Refractivity: 127.0626 cm^3
• Polarizability: 50.1387 Å^3
• Polar Surface Area: 174.59 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds