Cerbroside structure

Cerbroside

3-[(3S,5R,10S,13R,14S,17R)-14-hydroxy-3-[(2S,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

CAS: 11005-70-2
Molecular Formula C42H66O18
Molecular Weight 859.0 g/mol
LogP -1.6
Topological Polar Surface Area 273.0 A2
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
Rotatable Bonds 10
Exact Mass 858.4249
Heavy Atoms 60
Complexity 1570.0

Chemical Identifiers

CAS Number 11005-70-2
SMILES CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)OC)O
InChIKey QWNHCYWCKDKDMK-WKTATXSHSA-N

📖 Product Overview

Cerbroside (CAS: 11005-70-2) is a chemical compound with molecular formula C42H66O18 and molecular weight 859.0 g/mol. Its IUPAC systematic name is 3-[(3S,5R,10S,13R,14S,17R)-14-hydroxy-3-[(2S,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one. LogP -1.6 Topological Polar Surface Area 273.0 A2 Hydrogen Bond Donors 9 Hydrogen Bond Acceptors 18 Rotatable Bonds 10 Exact Mass 858.4249 Heavy Atoms 60 Complexity 1570.0 InChI Key: QWNHCYWCKDKDMK-WKTATXSHSA-N. SMILES: CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)OC)O.

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