[(4aR,5S,6R,6aS,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-1,7-dioxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl] acetate
PubChem CID: 11487292
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4aR,5S,6R,6aS,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-1,7-dioxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C23H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ILAYPXILRXPIAE-DUUAAAOISA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -4.023 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.455 |
| Compound Name | [(4aR,5S,6R,6aS,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-1,7-dioxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2208626387096793 |
| Inchi | InChI=1S/C23H28O8/c1-11(24)30-19-17-14(10-15-13(18(17)27)7-9-29-15)22(5)16(26)6-8-21(3,4)23(22,28)20(19)31-12(2)25/h7,9,14,17,19-20,28H,6,8,10H2,1-5H3/t14-,17+,19+,20-,22-,23+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@H](CC3=C(C2=O)C=CO3)[C@]4(C(=O)CCC([C@@]4([C@H]1OC(=O)C)O)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Source_db:cmaup_ingredients