Methyl 7-chloro-6,7,8-trideoxy-6-((hydroxy(1-methyl-4-propylpyrrolidin-2-yl)methylidene)amino)-1-thiooctopyranoside

C18H33ClN2O5S — CID 29029

IUPAC(2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
SMILESCCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
InChIInChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
InChIKeyKDLRVYVGXIQJDK-NOWPCOIGSA-N
MW425.00 g/mol
LogP2.20
Rot. Bonds7

About Methyl 7-chloro-6,7,8-trideoxy-6-((hydroxy(1-methyl-4-propylpyrrolidin-2-yl)methylidene)amino)-1-thiooctopyranoside

Methyl 7-chloro-6,7,8-trideoxy-6-((hydroxy(1-methyl-4-propylpyrrolidin-2-yl)methylidene)amino)-1-thiooctopyranoside (PubChem CID 29029) has the molecular formula C18H33ClN2O5S and a molecular weight of 425.00 g/mol. Its IUPAC name is (2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameMethyl 7-chloro-6,7,8-trideoxy-6-((hydroxy(1-methyl-4-propylpyrrolidin-2-yl)methylidene)amino)-1-thiooctopyranoside
PubChem CID29029
Molecular FormulaC18H33ClN2O5S
Molecular Weight425.00 g/mol
Exact Mass424.18
IUPAC Name(2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
SMILESCCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
InChIInChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1
InChIKeyKDLRVYVGXIQJDK-NOWPCOIGSA-N
XLogP2.20
TPSA128.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity502

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.00
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Lincomycin
CID 3000540
Clindamycin
CID 446598
Clindamycin Hydrochloride
CID 16051951
Clindamycin Phosphate
CID 443385
Lincomycin Hydrochloride Anhydrous
CID 64710
Pirlimycin
CID 157385
Methyl 7-chloro-6,7,8-trideoxy-6-((1-methyl-4-propylprolyl)amino)-1-thiooctopyranoside
CID 2786
Lincomycin hydrochloride monohydrate
CID 71476
Clindamycin Palmitate Hydrochloride
CID 16052038
Lincomycin hydrochloride (Lincocin)
CID 6419944
Pirlimycin Hydrochloride
CID 115329
Clindamycin palmitate
CID 16052039

Frequently Asked Questions

What is the IUPAC name of Methyl 7-chloro-6,7,8-trideoxy-6-((hydroxy(1-methyl-4-propylpyrrolidin-2-yl)methylidene)amino)-1-thiooctopyranoside?
The IUPAC name of Methyl 7-chloro-6,7,8-trideoxy-6-((hydroxy(1-methyl-4-propylpyrrolidin-2-yl)methylidene)amino)-1-thiooctopyranoside (CID 29029) is (2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for Methyl 7-chloro-6,7,8-trideoxy-6-((hydroxy(1-methyl-4-propylpyrrolidin-2-yl)methylidene)amino)-1-thiooctopyranoside?
The canonical SMILES for Methyl 7-chloro-6,7,8-trideoxy-6-((hydroxy(1-methyl-4-propylpyrrolidin-2-yl)methylidene)amino)-1-thiooctopyranoside is CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl.
What is the InChIKey of Methyl 7-chloro-6,7,8-trideoxy-6-((hydroxy(1-methyl-4-propylpyrrolidin-2-yl)methylidene)amino)-1-thiooctopyranoside?
The InChIKey is KDLRVYVGXIQJDK-NOWPCOIGSA-N. The full InChI is InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1.
What are the key properties of Methyl 7-chloro-6,7,8-trideoxy-6-((hydroxy(1-methyl-4-propylpyrrolidin-2-yl)methylidene)amino)-1-thiooctopyranoside?
Methyl 7-chloro-6,7,8-trideoxy-6-((hydroxy(1-methyl-4-propylpyrrolidin-2-yl)methylidene)amino)-1-thiooctopyranoside has a molecular weight of 425.00 g/mol, XLogP of 2.20, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 7-chloro-6,7,8-trideoxy-6-((hydroxy(1-methyl-4-propylpyrrolidin-2-yl)methylidene)amino)-1-thiooctopyranoside is sourced from PubChem (CID 29029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).