2-[(2R,3S,4S,5R)-6-[(1R)-1-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R)-3-[(5S)-4,5-Dimethoxy-6-methyloxan-2-yl]oxy-5-[(3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid

Base Information

• Chemical Name: 2-[(2R,3S,4S,5R)-6-[(1R)-1-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R)-3-[(5S)-4,5-Dimethoxy-6-methyloxan-2-yl]oxy-5-[(3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid
• CAS No.: 61991-54-6
• Molecular Formula: C28H20O11
• Molecular Weight: 917.14
• Metabolomics Workbench ID: 116003
• Mol file: 61991-54-6.mol

Synonyms:maduramicin;maduramycin

Chemical Property of 2-[(2R,3S,4S,5R)-6-[(1R)-1-[(2S,5R,7S,8R)-2-[(2R,5S)-5-[(2R)-3-[(5S)-4,5-Dimethoxy-6-methyloxan-2-yl]oxy-5-[(3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid

Chemical Property:

• Appearance/Colour: white crystalline powder
• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 305-310 oC
• Boiling Point: 913.9°C at 760 mmHg
• Flash Point: 255.5°C
• PSA: 211.99000
• LogP: 4.64080
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 13
• Exact Mass: 916.53955108
• Heavy Atom Count: 64
• Complexity: 1610

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C6C(C(C(C(O6)(CC(=O)O)O)C)OC)OC)C)O)C)C)OC7CC(C(C(O7)C)OC)OC)(C)O)C
• Isomeric SMILES: C[C@H]1C[C@H]([C@@](OC1C2CC([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H](C(O5)[C@@H](C)C6[C@@H]([C@H]([C@@H]([C@](O6)(CC(=O)O)O)C)OC)OC)C)O)C)C)OC7CC([C@H](C(O7)C)OC)OC)(C)O)C