Chitinovorin B

7-[(5-amino-5-carboxypentanoyl)amino]-3-[[4-[2-(2-aminopropanoylamino)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 B|Chitinovorin-B|7-[(5-amino-5-carboxypentanoyl)amino]-3-[[4-[2-(2-aminopropanoylamino)propanoylamino]-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-formamido-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-(2-aminopropanoylamino)propanoylamino]-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|L-Alaninamide, L-alanyl-N-(4-((7-((5-amino-5-carboxy-1-oxopentyl)amino)-2-carboxy-7-(formylamino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methoxy)-1-(3-((aminoiminomethyl)amino)propyl)-2-hydroxy-4-oxobutyl)-, (6R-(3(1S*,2R*),6alpha,7beta(R*)))-

Molecular Formula	C29H46N10O12S
Molecular Weight	758.30176 g/mol
LogP	-9.1
Topological Polar Surface Area	400.0 Ų
Hydrogen Bond Donors	11
Hydrogen Bond Acceptors	16
Rotatable Bonds	22
Exact Mass	758.30176
Monoisotopic Mass	758.30176
Heavy Atoms	52
Complexity	1460.0

Chemical Identifiers

CAS Number	95722-76-2
SMILES	CC(C(=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)N
InChIKey	GYGJEMVAHZKULL-UHFFFAOYSA-N