(3R,4R,5R,6S)-4,5-dihydroxy-2-({4-[(S)-hydroxy(methoxy)methyl]phenyl}methyl)-7-{[4-(hydroxymethyl)phenyl]methyl}-3,6-bis(phenoxymethyl)-1$l^{6},2,7-thiadiazepane-1,1-dione

• ChemBase ID: 3669
• Molecular Formular: C35H40N2O9S
• Molecular Mass: 664.7651
• Monoisotopic Mass: 664.24545187
• SMILES: CO[C@H](O)c1ccc(CN2[C@H](COc3ccccc3)[C@@H](O)[C@H](O)[C@H](COc3ccccc3)N(Cc3ccc(CO)cc3)S2(=O)=O)cc1
• Canonical SMILES: CO[C@@H](c1ccc(cc1)CN1[C@H](COc2ccccc2)[C@@H](O)[C@@H]([C@@H](N(S1(=O)=O)Cc1ccc(cc1)CO)COc1ccccc1)O)O
• InChI: InChI=1S/C35H40N2O9S/c1-44-35(41)28-18-16-26(17-19-28)21-37-32(24-46-30-10-6-3-7-11-30)34(40)33(39)31(23-45-29-8-4-2-5-9-29)36(47(37,42)43)20-25-12-14-27(22-38)15-13-25/h2-19,31-35,38-41H,20-24H2,1H3/t31-,32+,33+,34+,35-/m0/s1
• InChIKey: XLJNZONSWKENRP-DEVDXAACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5R,6S)-4,5-dihydroxy-2-({4-[(S)-hydroxy(methoxy)methyl]phenyl}methyl)-7-{[4-(hydroxymethyl)phenyl]methyl}-3,6-bis(phenoxymethyl)-1$l^{6},2,7-thiadiazepane-1,1-dione
• IUPAC Traditional name: (3R,4R,5R,6S)-4,5-dihydroxy-2-({4-[(S)-hydroxy(methoxy)methyl]phenyl}methyl)-7-{[4-(hydroxymethyl)phenyl]methyl}-3,6-bis(phenoxymethyl)-1$l^{6},2,7-thiadiazepane-1,1-dione
• Synonyms: 2-[4-(Hydroxy-Methoxy-Methyl)-Benzyl]-7-(4-Hydroxymethyl-Benzyl)-1,1-Dioxo-3,6-Bis-Phenoxymethyl-1lambda6-[1,2,7]Thiadiazepane-4,5-Diol

Database IDs

• PubChem SID: 160967107; 46505466
• PubChem CID: 46936870

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.657702
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): 3.0719879
• LogD (pH = 7.4): 3.0719643
• Log P: 3.071988
• Molar Refractivity: 175.4673 cm^3
• Polarizability: 70.00496 Å^3
• Polar Surface Area: 149.23 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.97
• LOG S: -3.88
• Solubility (Water): 8.73e-02 g/l

DETAILS

DrugBank - DB04042

Drug information: experimental