Sugetriol triacetate
PubChem CID: 101625871
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| Compound Synonyms | Sugetriol triacetate, CHEBI:175864, DTXSID101105466, [(1R,3S,6S,7S,9S,10S)-3,6-diacetyloxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate, 17928-62-0, 3H-3a,7-Methanoazulene-2,5,8-triol, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl-, 2,5,8-triacetate, (2S,3aR,4S,5S,7S,8S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC3(C1)C2 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@H]C[C@]C=C5C))[C@H][C@H]C5C)C))C[C@@H][C@H]7C))OC=O)C))))))OC=O)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CCCC3(C1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3S,6S,7S,9S,10S)-3,6-diacetyloxy-4,10,11,11-tetramethyl-9-tricyclo[5.3.1.01,5]undec-4-enyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H30O6 |
| Scaffold Graph Node Bond Level | C1=C2CC3CCCC2(CC1)C3 |
| Inchi Key | LCYMMMXHRHJXJB-ZHOQLOPFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | sugetriol triacetate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(C)C |
| Compound Name | Sugetriol triacetate |
| Exact Mass | 378.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H30O6/c1-10-17(26-13(4)23)9-21-11(2)16(25-12(3)22)8-15(20(21,6)7)19(18(10)21)27-14(5)24/h11,15-17,19H,8-9H2,1-7H3/t11-,15-,16+,17+,19+,21+/m1/s1 |
| Smiles | C[C@@H]1[C@H](C[C@@H]2[C@@H](C3=C([C@H](C[C@]13C2(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Reference:ISBN:9788172362140