[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6,8-triacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
PubChem CID: 21578947
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCCC(C)C2CC2CCCC12)C1CCCCC1 |
| Np Classifier Class | Taxane diterpenoids |
| Deep Smiles | CC=O)O[C@H][C@H]OC=O)cccccc6))))))))C=CC)[C@H]C[C@]5C[C@H][C@@]%10C)[C@@H]OC=O)C)))C[C@@H]C6=C))OC=O)C)))))))))CO)C)C))))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CC(OC(O)C3CCCCC3)C3CCCC3CC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6,8-triacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H42O10 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CC(OC(=O)c3ccccc3)C3=CCCC3CC12 |
| Inchi Key | NQHFDIWTHYEYGL-USPMZCCWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 5-acetylbrevifoliol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=C(C)C, CO, cC(=O)OC |
| Compound Name | [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-5,6,8-triacetyloxy-2-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| Exact Mass | 598.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 598.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C33H42O10/c1-17-23-15-33(31(6,7)39)16-24(37)18(2)27(33)28(43-30(38)22-12-10-9-11-13-22)29(42-21(5)36)32(23,8)26(41-20(4)35)14-25(17)40-19(3)34/h9-13,23-26,28-29,37,39H,1,14-16H2,2-8H3/t23-,24+,25+,26+,28-,29+,32+,33+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788171360536