C 2801X

(6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Also Known As: Antibiotic C-2801X|3 -Hydroxycephamycin B|C 2801X|C-2801X|(6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|(6R,7S)-7-[[(5R)-5-amino-6-hydroxy-6-oxohexanoyl]amino]-3-[[(Z)-3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-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-(((3-(3,4-dihydroxyphenyl)-2-methoxy-1-oxo-2-propenyl)oxy)methyl)-7-methoxy-8-oxo-, (6R-(6 alpha,7 alpha,7(R*)))-|(6R,7S)-7-[(5R)-5-amino-5-carboxypentanamido]-3-({[3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoyl]oxy}methyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid|(6R,7S)-7alpha-[[(R)-5-Amino-5-carboxy-1-oxopentyl]amino]-3-[[[3-(3,4-dihydroxyphenyl)-2-methoxy-1-oxo-2-propenyl]oxy]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octa-2-ene-2-carboxylic acid|(7S)-7-[[(R)-5-Amino-5-carboxy-1-oxopentyl]amino]-3-[[[3-(3,4-dihydroxyphenyl)-2-methoxy-1-oxo-2-propenyl]oxy]methyl]-7-methoxycepham-3-ene-4-carboxylic acid

Molecular Formula	C25H29N3O12S
Molecular Weight	595.1472 g/mol
LogP	-0.0768
Topological Polar Surface Area	235.25 Ų
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	12
Rotatable Bonds	13
Exact Mass	595.1472
Monoisotopic Mass	595.1472
Heavy Atoms	41
Complexity	1312.4915

Chemical Identifiers

CAS Number	56083-50-2
SMILES	CO/C(=C\C1=CC(=C(C=C1)O)O)/C(=O)OCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CCC[C@H](C(=O)O)N)OC)SC2)C(=O)O