[(1R,2R,3S,6S,7R,9S,10S,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-2-yl] acetate
PubChem CID: 101306938
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | DTXSID801099183, 62203-47-8, 6,9-Methanobenzo[1,2]pentaleno[1,6-bc]furan-4,6,7,8a,8b,9a(6aH,9H)-hexol, hexahydro-3,6a,9-trimethyl-7-(1-methylethyl)-, 1-acetate, (3S,4R,4aR,6S,6aS,7S,8aR,8bR,9R,9aS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC23CC4CC(C5CCC4C52)C3C1 |
| Deep Smiles | CC=O)O[C@@H][C@@H]C)CC[C@][C@]6O[C@@][C@@][C@@]5O)[C@@][C@]8C6)C))O)C[C@]5O)CC)C))))))C))O))))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23OC4CC(C5CCC4C52)C3C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 862.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3S,6S,7R,9S,10S,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-2-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H34O8 |
| Scaffold Graph Node Bond Level | C1CCC23OC4CC(C5CCC4C52)C3C1 |
| Inchi Key | DFYFOAFKHRTQLA-PIKMFBPASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cinnazeylani, cinnazeylanin, cinnzeylanin, cinnzeylanine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO, C[C@](C)(O)OC |
| Compound Name | [(1R,2R,3S,6S,7R,9S,10S,11S,13R,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-2-yl] acetate |
| Exact Mass | 426.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 426.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H34O8/c1-11(2)17(24)10-19(26)15(5)9-20(27)16(17,6)22(19,28)21(30-20)14(29-13(4)23)12(3)7-8-18(15,21)25/h11-12,14,24-28H,7-10H2,1-6H3/t12-,14+,15-,16+,17-,18-,19+,20-,21+,22+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@](C[C@@]3([C@]5([C@]2([C@@H]1OC(=O)C)O4)O)O)(C(C)C)O)C)O)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363130; ISBN:9788185042084