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

• ChemBase ID: 215616
• Molecular Formular: C32H34O16S2
• Molecular Mass: 738.73276
• Monoisotopic Mass: 738.12882701
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)S[C@H]1[C@@H]([C@H]([C@H](OC(=O)C)CO1)OC(=O)C)OC(=O)C)S[C@H]1C([C@H]([C@H](OC(=O)C)CO1)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC1[C@@H](OC[C@H]([C@@H]1OC(=O)C)OC(=O)C)SC1=C(S[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C32H34O16S2/c1-13(33)43-21-11-41-31(27(47-17(5)37)25(21)45-15(3)35)49-29-23(39)19-9-7-8-10-20(19)24(40)30(29)50-32-28(48-18(6)38)26(46-16(4)36)22(12-42-32)44-14(2)34/h7-10,21-22,25-28,31-32H,11-12H2,1-6H3/t21-,22-,25+,26+,27-,28?,31+,32+/m1/s1
• InChIKey: JOJYOGRKKXMLGS-FUOGFKNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,6S)-4,5-bis(acetyloxy)-6-[(1,4-dioxo-3-{[(2S,3R,4S,5R)-3,4,5-tris(acetyloxy)oxan-2-yl]sulfanyl}-1,4-dihydronaphthalen-2-yl)sulfanyl]oxan-3-yl acetate
• IUPAC Traditional name: (3R,4S,6S)-4,5-bis(acetyloxy)-6-[(1,4-dioxo-3-{[(2S,3R,4S,5R)-3,4,5-tris(acetyloxy)oxan-2-yl]sulfanyl}naphthalen-2-yl)sulfanyl]oxan-3-yl acetate

Database IDs

• PubChem SID: 164271526
• PubChem CID: 16406188

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 0.56147003
• LogD (pH = 7.4): 0.56147003
• Log P: 0.56147003
• Molar Refractivity: 170.4642 cm^3
• Polarizability: 68.47874 Å^3
• Polar Surface Area: 210.4 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds