[(3R,6S)-3,4,5-tris(acetyloxy)-6-(6-{[4-({3,5-dioxo-2-[(2R,5R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl}sulfanyl)butyl]sulfanyl}-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate

• ChemBase ID: 181670
• Molecular Formular: C38H48N6O22S2
• Molecular Mass: 1004.94472
• Monoisotopic Mass: 1004.22630921
• SMILES: n1([C@@H]2C(C([C@@H](C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)nc(c(=O)[nH]c1=O)SCCCCSc1nn([C@H]2C(C([C@@H](C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)c(=O)[nH]c1=O
• Canonical SMILES: CC(=O)OCC1O[C@H](C(C([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)n1nc(SCCCCSc2nn(c(=O)[nH]c2=O)[C@H]2OC(COC(=O)C)[C@H](C(C2OC(=O)C)OC(=O)C)OC(=O)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C38H48N6O22S2/c1-15(45)57-13-23-25(59-17(3)47)27(61-19(5)49)29(63-21(7)51)35(65-23)43-37(55)39-31(53)33(41-43)67-11-9-10-12-68-34-32(54)40-38(56)44(42-34)36-30(64-22(8)52)28(62-20(6)50)26(60-18(4)48)24(66-36)14-58-16(2)46/h23-30,35-36H,9-14H2,1-8H3,(H,39,53,55)(H,40,54,56)/t23?,24?,25-,26-,27?,28?,29?,30?,35-,36+/m1/s1
• InChIKey: JVXWNCRJCLOVRQ-COLAQCQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,6S)-3,4,5-tris(acetyloxy)-6-(6-{[4-({3,5-dioxo-2-[(2R,5R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl}sulfanyl)butyl]sulfanyl}-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(3R,6S)-3,4,5-tris(acetyloxy)-6-(6-{[4-({3,5-dioxo-2-[(2R,5R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]-4H-1,2,4-triazin-6-yl}sulfanyl)butyl]sulfanyl}-3,5-dioxo-4H-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164237580
• PubChem CID: 42648511

CALCULATED PROPERTIES

• Acid pKa: 7.2508984
• H Acceptors: 16
• H Donor: 2
• LogD (pH = 5.5): -0.78412724
• LogD (pH = 7.4): -1.2329402
• Log P: -0.7765421
• Molar Refractivity: 218.0196 cm^3
• Polarizability: 88.80025 Å^3
• Polar Surface Area: 352.4 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds