Chitinovorin D

7-[(5-amino-5-carboxypentanoyl)amino]-3-[[4-[2-[[4-(2-aminopropanoylamino)-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]amino]propanoylamino]-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 D|Chitinovorin-D|7-[(5-amino-5-carboxypentanoyl)amino]-3-[[4-[2-[[4-(2-aminopropanoylamino)-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]amino]propanoylamino]-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|3-[({4-[(n-{4-(alanylamino)-7-[(diaminomethylidene)amino]-3-hydroxyheptanoyl}alanyl)amino]-7-[(diaminomethylidene)amino]-3-hydroxyheptanoyl}oxy)methyl]-7-[(5-amino-5-carboxypentanoyl)amino]-7-(formylamino)-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, 3-(19-amino-6-(3-((aminoiminomethyl)amino)propyl)-14-((2-amino-1-oxopropyl)amino)-5,13-dihydroxy-19-imino-9-methyl-3,8,11-trioxo-2-oxa-7,10,18-triazanonadec-1-yl)-7-((5-amino-5-carboxy-1-oxopentyl)amino)-7-(formylamino)-8-oxo-, (6R-(3(5R*,6S*,9S*,13R*,14S*(S*)),6alpha,7beta(R*)))-|7-[(5-amino-6-hydroxy-6-oxohexanoyl)amino]-3-[[4-[2-[[4-(2-aminopropanoylamino)-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]amino]propanoylamino]-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Molecular Formula	C37H62N14O14S
Molecular Weight	958.4291 g/mol
LogP	-11.2
Topological Polar Surface Area	513.0 Ų
Hydrogen Bond Donors	15
Hydrogen Bond Acceptors	19
Rotatable Bonds	30
Exact Mass	958.4291
Monoisotopic Mass	958.4291
Heavy Atoms	66
Complexity	1880.0

Chemical Identifiers

CAS Number	3682-03-9
SMILES	CC(C(=O)NC(CCCN=C(N)N)C(CC(=O)NC(C)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)O)N
InChIKey	GCPKIYOLMMZEDT-UHFFFAOYSA-N