(1S,4aR,5S,6R,6aR,7S,11aS,11bS)-1,5-diacetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylic acid
PubChem CID: 11259812
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| Topological Polar Surface Area | 144.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4aR,5S,6R,6aR,7S,11aS,11bS)-1,5-diacetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C24H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBEGCLLDMDCPFH-WXRFRXGMSA-N |
| Fcsp3 | 0.7083333333333334 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (1S,4aR,5S,6R,6aR,7S,11aS,11bS)-1,5-diacetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.205 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 464.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.303939812121214 |
| Inchi | InChI=1S/C24H32O9/c1-11(25)32-16-6-8-22(3,4)24(30)20(33-12(2)26)19(27)18-14(23(16,24)5)10-15-13(7-9-31-15)17(18)21(28)29/h7,9,14,16-20,27,30H,6,8,10H2,1-5H3,(H,28,29)/t14-,16-,17+,18+,19+,20-,23-,24+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@H]([C@@H]3[C@H]([C@@H]2OC(=O)C)O)C(=O)O)C)O)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Source_db:cmaup_ingredients