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|(3R,4R,5R,6S)-4,5-dihydroxy-2-({4-[(S)-hydroxy(methoxy)methyl]...

General Information

Structure

Molecular Formula

C₃₅H₄₀N₂O₉S

Molecular Mass

664.7651

Exact Mass

664.24545187

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

Acid pKa

11.657702

H Acceptors

H Donor

LogD (pH = 5.5)

3.0719879

LogD (pH = 7.4)

3.0719643

Log P

3.071988

Molar Refractivity

175.4673

Polarizability

70.00496

Polar Surface Area

149.23

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

2.97

LOG S

-3.88

Solubility (Water)

8.73e-02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

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

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

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

Names and Identifiers

Registration numbers

PubChem CID

46936870

PubChem SID

46505466160967107

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available