[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate;2-hydroxybenzoic acid

C25H40ClN2O11PS — CID 73334178

IUPAC[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate;2-hydroxybenzoic acid
SMILESCCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.O=C(O)c1ccccc1O
InChIInChI=1S/C18H34ClN2O8PS.C7H6O3/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;8-6-4-2-1-3-5(6)7(9)10/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27);1-4,8H,(H,9,10)/t9-,10+,11-,12+,13+,14-,15+,16+,18+;/m0./s1
InChIKeyXDLLXUSFGYRVMV-SHSUDHJHSA-N
MW643.09 g/mol
LogP1.60
Rot. Bonds10

About [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate;2-hydroxybenzoic acid

[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate;2-hydroxybenzoic acid (PubChem CID 73334178) has the molecular formula C25H40ClN2O11PS and a molecular weight of 643.09 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate;2-hydroxybenzoic acid.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate;2-hydroxybenzoic acid
PubChem CID73334178
Molecular FormulaC25H40ClN2O11PS
Molecular Weight643.09 g/mol
Exact Mass642.18
IUPAC Name[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate;2-hydroxybenzoic acid
SMILESCCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.O=C(O)c1ccccc1O
InChIInChI=1S/C18H34ClN2O8PS.C7H6O3/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;8-6-4-2-1-3-5(6)7(9)10/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27);1-4,8H,(H,9,10)/t9-,10+,11-,12+,13+,14-,15+,16+,18+;/m0./s1
InChIKeyXDLLXUSFGYRVMV-SHSUDHJHSA-N
XLogP1.60
TPSA206.32 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.09
LogP ≤ 51.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate;2-hydroxybenzoic acid with MolForge

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Related Compounds

Celesticetin
CID 5464476
Celesticetin A
CID 20054860
Celesticetin salicylate
CID 21139468
7-O-Demethylcelesticetin
CID 190987
2-[3,4,5-Trihydroxy-6-[2-methoxy-1-[(1-methylpyrrolidine-2-carbonyl)amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
CID 220087
Clindamycin phosphate and benzoyl peroxide
CID 57383951
CID 10369659
CID 10369659
N-Demethyl-7-O-demethylcelesticetin
CID 139589192
N-Demethylcelesticetin
CID 139589193
2-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
CID 163039977
2-Hydroxybenzoic acid--2-[(6,8-dideoxy-6-{[hydroxy(1-methylpyrrolidin-2-yl)methylidene]amino}-7-O-methyloctopyranosyl)thio]ethyl 2-hydroxybenzoate (1/1)
CID 138399894
2-[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-3,4,5-trihydroxyoxan-2-yl]sulfanylethyl 2-hydroxybenzoate
CID 153312658

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate;2-hydroxybenzoic acid?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate;2-hydroxybenzoic acid (CID 73334178) is [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate;2-hydroxybenzoic acid.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate;2-hydroxybenzoic acid?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate;2-hydroxybenzoic acid is CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.O=C(O)c1ccccc1O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate;2-hydroxybenzoic acid?
The InChIKey is XDLLXUSFGYRVMV-SHSUDHJHSA-N. The full InChI is InChI=1S/C18H34ClN2O8PS.C7H6O3/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;8-6-4-2-1-3-5(6)7(9)10/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27);1-4,8H,(H,9,10)/t9-,10+,11-,12+,13+,14-,15+,16+,18+;/m0./s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate;2-hydroxybenzoic acid?
[(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate;2-hydroxybenzoic acid has a molecular weight of 643.09 g/mol, XLogP of 1.60, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate;2-hydroxybenzoic acid is sourced from PubChem (CID 73334178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).