[(1R,3E,5R,7S,9R,10E,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-[(2R,3S)-3-propyloxiran-2-yl]prop-2-enoate
PubChem CID: 101831571
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CC1)CC1CCC2CCCC2C(C)CCC2CC2C1 |
| Np Classifier Class | Lathyrane diterpenoids |
| Deep Smiles | CCC[C@@H]O[C@@H]3/C=C/C=O)O[C@@H]C[C@H][C@H]C3C)C))/C=C/C=O)[C@@][C@@H]/C=C/%11C)))[C@@H]O)[C@@H]C5)C))))OC=O)C)))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CO1)OC1CCC2CCCC2C(O)CCC2CC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,3E,5R,7S,9R,10E,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-[(2R,3S)-3-propyloxiran-2-yl]prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H42O7 |
| Scaffold Graph Node Bond Level | O=C(C=CC1CO1)OC1C=CC2CCCC2C(=O)C=CC2CC2C1 |
| Inchi Key | DGJWKAHZGKAFHX-MTILKVFISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | euphohelioscopin b |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(=CC)C(C)=O, C/C(C)=CC, CC(=O)OC, CO, C[C@@H]1O[C@@H]1/C=C/C(=O)OC |
| Compound Name | [(1R,3E,5R,7S,9R,10E,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-[(2R,3S)-3-propyloxiran-2-yl]prop-2-enoate |
| Exact Mass | 514.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 514.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H42O7/c1-8-9-23-24(35-23)10-11-26(32)36-25-14-21-20(29(21,6)7)13-17(3)28(34)30(37-19(5)31)15-18(4)27(33)22(30)12-16(25)2/h10-13,18,20-25,27,33H,8-9,14-15H2,1-7H3/b11-10+,16-12+,17-13+/t18-,20-,21+,22+,23+,24-,25-,27+,30-/m1/s1 |
| Smiles | CCC[C@H]1[C@H](O1)/C=C/C(=O)O[C@@H]\2C[C@H]3[C@H](C3(C)C)/C=C(/C(=O)[C@]4(C[C@H]([C@@H]([C@@H]4/C=C2\C)O)C)OC(=O)C)\C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042145