N-acetylmuramyl-alanyl-isoglutamine-alanyl-cholesterol

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3R,4R)-4-acetamido-1,2-dihydroxy-1-methoxy-5-oxopentan-3-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoate

Also Known As: Mtp-chol|Mdp-alanyl-cholesterol|3-O-(Mdp-ala)cholesterol|Mtp-alanyl-3-O-cholesterol|N-Acetylmuramyl-alanyl-isoglutamine-alanyl-cholesterol|[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(1R,2S,3R,4R)-4-acetamido-1,2-dihydroxy-1-methoxy-5-oxopentan-3-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoate|L-Alanine, N-(N2-(N-(N-acetylmuramoyl)-L-alanyl)-D-alpha-glutaminyl)-, (3beta)-cholest-5-en-3-yl ester

Molecular Formula	C49H81N5O12
Molecular Weight	931.5882 g/mol
LogP	3.5023
Topological Polar Surface Area	261.78 Ų
Hydrogen Bond Donors	7
Hydrogen Bond Acceptors	12
Rotatable Bonds	24
Exact Mass	931.5882
Monoisotopic Mass	931.5882
Heavy Atoms	66
Complexity	1759.8207

Chemical Identifiers

CAS Number	99518-28-2
SMILES	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)[C@H](C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@H](O)OC)O)C)C