[(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
PubChem CID: 100991413
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC(C)C2CC3CCCC(CCC12)C3)C1CCCCC1 |
| Np Classifier Class | Taxane diterpenoids |
| Deep Smiles | CC=O)O[C@H][C@H]OC=O)C)))[C@]C)[C@@H]OC=O)cccccc6))))))))C[C@@H]C=C)[C@H]6[C@@H][C@]CC%12=CC)[C@@H]O)C6))))C)C))O))OC=O)C))))))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC(OC(O)C2CCCCC2)C2CCC3CCCC(C3)CC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H42O11 |
| Scaffold Graph Node Bond Level | C=C1CCC(OC(=O)c2ccccc2)C2CCC3=CCCC(C3)CC12 |
| Inchi Key | ZDWLALGTXWZOEY-NVBNRKAUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 2-acetoxybrevifoliol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=C(C)C, CO, cC(=O)OC |
| Compound Name | [(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,9,10-triacetyloxy-1,5,13-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-7-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate |
| Exact Mass | 614.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 614.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H42O11/c1-16-22(37)14-24(44-30(39)21-12-10-9-11-13-21)32(8)26(16)28(42-19(4)35)33(40)15-23(38)17(2)25(31(33,6)7)27(41-18(3)34)29(32)43-20(5)36/h9-13,22-24,26-29,37-38,40H,1,14-15H2,2-8H3/t22-,23-,24-,26-,27+,28-,29-,32+,33+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C)O)OC(=O)C4=CC=CC=C4)C)OC(=O)C)OC(=O)C |
| 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 Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042145