Hispidin B
[(1S,3S,3aR,4R,5R,6R,7aS)-6-[(5R,5aR,9aS)-5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-1-[(E)-2-methylbut-2-enoyl]oxy-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
Also Known As: Hispidin B|Cepacaine|Pentanoic acid, 2-hydroxy-3-methyl-, (1S,3S,3aR,4R,5R,6R,7aS)-5-(formyloxy)-3-(3-furanyl)octahydro-7a-hydroxy-3a-methyl-7-methylene-1-(((2E)-2-methyl-1-oxo-2-butenyl)oxy)-6-((5R,5aR,9aS)-octahydro-5,9a-dimethyl-2,7-dioxo-2H-pyrano(3,4-b)oxepin-5-yl)-1H-inden-4-yl ester, (2R,3R)-|[(1S,3S,3aR,4R,5R,6R,7aS)-6-[(5R,5aR,9aS)-5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-1-[(E)-2-methylbut-2-enoyl]oxy-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
| Molecular Formula | C38H48O13 |
|---|---|
| Molecular Weight | 712.3095 g/mol |
| LogP | 3.8698 |
| Topological Polar Surface Area | 185.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 10 |
| Exact Mass | 712.3095 |
| Monoisotopic Mass | 712.3095 |
| Heavy Atoms | 51 |
| Complexity | 1627.0546 |
Chemical Identifiers
| CAS Number | 75975-32-5 |
|---|---|
| SMILES | CC[C@H](C)[C@H](C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@@]2([C@@]1([C@@H](C[C@@H]2OC(=O)/C(=C/C)/C)C3=COC=C3)C)O)[C@]4(C=CC(=O)O[C@]5([C@@H]4CC(=O)OC5)C)C)OC=O)O |
Product Overview
Hispidin B (CAS 75975-32-5), with molecular formula C38H48O13 and molecular weight 712.3095 g/mol. IUPAC: [(1S,3S,3aR,4R,5R,6R,7aS)-6-[(5R,5aR,9aS)-5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-1-[(E)-2-methylbut-2-enoyl]oxy-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate.