Chitinovorin A

7-[(5-amino-5-carboxypentanoyl)amino]-3-[[4-(2-aminopropanoylamino)-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Also Known As: Chitinovorin A|Chitinovorin-A|7-[(5-amino-5-carboxypentanoyl)amino]-3-[[4-(2-aminopropanoylamino)-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((5-amino-5-carboxy-1-oxopentyl)amino)-3-(((7-((aminoiminomethyl)amino)-4-((2-amino-1-oxopropyl)amino)-3-hydroxy-1-oxoheptyl)oxy)methyl)-7-(formylamino)-8-oxo-, (6R-(3(3R*,4S*(S*)),6alpha,7beta(R*)))-|7-[(5-Amino-5-carboxy-1-hydroxypentylidene)amino]-3-[({4-[(2-amino-1-hydroxypropylidene)amino]-7-(carbamimidoylamino)-3-hydroxyheptanoyl}oxy)methyl]-7-[(hydroxymethylidene)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|7-[(5-Amino-5-carboxy-1-hydroxypentylidene)amino]-3-[({4-[(2-amino-1-hydroxypropylidene)amino]-7-carbamimidamido-3-hydroxyheptanoyl}oxy)methyl]-7-[(hydroxymethylidene)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|7-[(5-amino-6-hydroxy-6-oxohexanoyl)amino]-3-[[4-(2-aminopropanoylamino)-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Molecular Formula	C26H41N9O11S
Molecular Weight	687.26465 g/mol
LogP	-8.8
Topological Polar Surface Area	370.0 Ų
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	15
Rotatable Bonds	20
Exact Mass	687.26465
Monoisotopic Mass	687.26465
Heavy Atoms	47
Complexity	1290.0

Chemical Identifiers

CAS Number	95041-98-8
SMILES	CC(C(=O)NC(CCCN=C(N)N)C(CC(=O)OCC1=C(N2C(C(C2=O)(NC=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O)O)N
InChIKey	QIKMSWPGMFAWFV-UHFFFAOYSA-N