(2S,3S,4S,5R,6S)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Base Information

• Chemical Name: (2S,3S,4S,5R,6S)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• CAS No.: 91037-29-5
• Molecular Formula: C33H52 O8
• Molecular Weight: 0
• Mol file: 91037-29-5.mol

Synonyms:1 alpha-hydroxyvitamin D3 3 beta-D-glucopyranoside;1-hydroxyvitamin D3 3-D-glucopyranoside;HD3 glucopyranoside;HD3G

Chemical Property of (2S,3S,4S,5R,6S)-6-[(3E)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 6.09E-25mmHg at 25°C
• Boiling Point: 735.1°Cat760mmHg
• Flash Point: 228°C
• PSA: 136.68000
• Density: 1.21g/cm³
• LogP: 4.50630
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 576.36621861
• Heavy Atom Count: 41
• Complexity: 1000

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)C
• Isomeric SMILES: C[C@H](CCCC(C)C)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C\3/CC(CC(C3=C)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C