1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-ethylpiperidine-2-carboxamide;hydrate;hydrochloride

2.1.2 InChI

InChI=1S/C17H31ClN2O5S.ClH.H2O/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3;;/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24);1H;1H2/t8?,9-,10+,11?,12+,13-,14-,15-,17-;;/m1../s1

2.1.3 InChI Key

CHAZSEMQYSZBFN-VLNIDNGMSA-N

2.1.4 Canonical SMILES

CCC1CCNC(C1)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl.O.Cl

2.1.5 Isomeric SMILES

CC[C@@H]1CCN[C@@H](C1)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl.O.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dtxsid40998679

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₃₄Cl₂N₂O₆S
Molecular Weight	465.4 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	464.1514634 g/mol
Monoisotopic Mass	464.1514634 g/mol
Topological Polar Surface Area	137 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	474
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

Pirlimycin Hydrochloride

Pirlimycin Hydrochloride

ACCESS ALL DATA

CHEMISTRY

Discover Molecule Insights

FINISHED DOSAGE FORMULATIONS

1 FDF Dossiers

1 Europe

RELATED EXCIPIENT COMPANIES

1 Kirsch Pharma

DIGITAL CONTENT

1 News #PharmaBuzz

Filters