orb1986730
(1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-3a-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid
Also Known As: 3-hydroxy- lup-20 -en-27-oicacid
CAS: 85540-98-3
| Molecular Formula | C39H54O6 |
|---|---|
| Molecular Weight | 618.392 g/mol |
| LogP | 9.1 |
| Topological Polar Surface Area | 104.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 618.392 |
| Monoisotopic Mass | 618.392 |
| Heavy Atoms | 45 |
| Complexity | 1210.0 |
Chemical Identifiers
| CAS Number | 85540-98-3 |
|---|---|
| SMILES | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C(=O)O)C)(C)C)O)C)COC(=O)C=CC6=CC=C(C=C6)O |
| InChIKey | JCJRDRGIXVRCJM-YORQBWEOSA-N |
Product Overview
orb1986730 (CAS 85540-98-3), with molecular formula C39H54O6 and molecular weight 618.392 g/mol. IUPAC: (1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-3a-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
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