CAS 92953-54-3|2-{[(2R,4S,5S)-4-{[(2R,3S,4S,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl]oxy}-5-(hydroxymethyl)pyrrolidin-2-yl]formamido}ethanesulfonic acid|Bulgecin A|2-{[(2...

General Information

Structure

Molecular Formula

C₁₆H₂₉N₃O₁₄S₂

Molecular Mass

551.54316

Exact Mass

551.10909462

Charge

InChI

InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/t8-,9+,10+,11-,12+,13+,14+,16-/m1/s1

InChIKey

RPNZWZDLNYCCIG-RWQOYFMZSA-N

Canonic Smiles

OC[C@@H]1N[C@H](C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@H]([C@@H]1NC(=O)C)O)OS(=O)(=O)O)C(=O)NCCS(=O)(=O)O

Isomeric Smiles

CC(=O)N[C@H]1[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O[C@H]1C[C@@H](N[C@H]1CO)C(=O)NCCS(=O)(=O)O

Calculated Properties

JChem

Acid pKa

-1.8683052

H Acceptors

H Donor

LogD (pH = 5.5)

-9.03717

LogD (pH = 7.4)

-9.063531

Log P

-7.6956887

Molar Refractivity

110.2563

Polarizability

46.670795

Polar Surface Area

267.35

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-1.26

LOG S

-2.02

Solubility (Water)

5.61e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-{[(2R,4S,5S)-4-{[(2R,3S,4S,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl]oxy}-5-(hydroxymethyl)pyrrolidin-2-yl]formamido}ethane-1-sulfonic acid

Synonyms

Bulgecin A

IUPAC Traditional name

2-{[(2R,4S,5S)-4-{[(2R,3S,4S,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl]oxy}-5-(hydroxymethyl)pyrrolidin-2-yl]formamido}ethanesulfonic acid

Names and Identifiers

Registration numbers

PubChem CID

4693643446936433

PubChem SID

46507352160965775

CAS Number

92953-54-3

Registration numbers

Properties

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