Vstvrlszdfnmtf-naxwkdlmsa-
PubChem CID: 10788169
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| Compound Synonyms | VSTVRLSZDFNMTF-NAXWKDLMSA-, InChI=1/C24H34O6/c1-14-17-7-10-28-19(17)11-18-21(14)20(30-16(3)26)12-24(27)22(4,13-29-15(2)25)8-6-9-23(18,24)5/h7,10,14,18,20-21,27H,6,8-9,11-13H2,1-5H3/t14-,18-,20-,21-,22+,23+,24+/m0/s1 |
|---|---|
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(4R,4aS,6S,6aS,7R,11aS,11bR)-6-acetyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C24H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VSTVRLSZDFNMTF-NAXWKDLMSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.865 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.051 |
| Compound Name | Vstvrlszdfnmtf-naxwkdlmsa- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5403193333333345 |
| Inchi | InChI=1S/C24H34O6/c1-14-17-7-10-28-19(17)11-18-21(14)20(30-16(3)26)12-24(27)22(4,13-29-15(2)25)8-6-9-23(18,24)5/h7,10,14,18,20-21,27H,6,8-9,11-13H2,1-5H3/t14-,18-,20-,21-,22+,23+,24+/m0/s1 |
| Smiles | C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCC[C@]([C@@]4(C[C@@H]2OC(=O)C)O)(C)COC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Froggattii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients