CAS 24729-96-2|Clindamycin phosphate|{[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-{[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]formamido}propyl]-4,5-dihydroxy-2-(methylsulfanyl)oxan-3-yl]oxy}phosphonic ac...

General Information

Structure

Molecular Formula

C₁₈H₃₄ClN₂O₈PS

Molecular Mass

504.962921

Exact Mass

504.14620137

Charge

InChI

InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1

InChIKey

UFUVLHLTWXBHGZ-MGZQPHGTSA-N

Canonic Smiles

CCC[C@H]1CN([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)[C@@H](Cl)C)C

Isomeric Smiles

[C@H]1([C@H]([C@H]([C@H](O[C@@H]1SC)[C@@H]([C@H](C)Cl)NC(=O)[C@H]1N(C[C@@H](C1)CCC)C)O)O)OP(=O)(O)O

Calculated Properties

JChem

Acid pKa

0.7088429

H Acceptors

H Donor

LogD (pH = 5.5)

-0.7629697

LogD (pH = 7.4)

-2.3505592

Log P

-0.5666045

Molar Refractivity

116.5902

Polarizability

47.154118

Polar Surface Area

148.79

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Clindamycin phosphate

IUPAC name

{[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-{[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]formamido}propyl]-4,5-dihydroxy-2-(methylsulfanyl)oxan-3-yl]oxy}phosphonic acid

IUPAC Traditional name

[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-{[(2S,4R)-1-methyl-4-propylpyrrolidin-2-yl]formamido}propyl]-4,5-dihydroxy-2-(methylsulfanyl)oxan-3-yl]oxyphosphonic acid

Names and Identifiers

Registration numbers

PubChem SID

162038200

PubChem CID

443385

CAS Number

24729-96-2

Registration numbers

Properties

Product Information

Salt Data