Lathyrol diacetate benzoate
PubChem CID: 133565251
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| Compound Synonyms | Lathyrol diacetate benzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC2CCC(C)C2CCC(CC(C)C3CCCCC3)C2C1 |
| Np Classifier Class | Lathyrane diterpenoids |
| Deep Smiles | CC=O)OCC=C)CC[C@H][C@H]C3C)C))/C=C/C=O)[C@@]C%11COC=O)cccccc6))))))))[C@H]C5)C))))OC=O)C)))))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CC2CCC(O)C2CCC(OC(O)C3CCCCC3)C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,3E,5R,7S,13S,14S)-1,11-diacetyloxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-13-tricyclo[10.3.0.05,7]pentadec-3-enyl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H38O7 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC2C=CC(=O)C2CCC(OC(=O)c3ccccc3)C2C1 |
| Inchi Key | JPYYWXPAHJBKJX-PFQFSMQJSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | lathyrol diacetate benzoate |
| Esol Class | Poorly soluble |
| Functional Groups | C/C(=CC)C(C)=O, C=C(C)C, CC(=O)OC, COC(C)=O, cC(=O)OC |
| Compound Name | Lathyrol diacetate benzoate |
| Exact Mass | 522.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 522.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H38O7/c1-17-13-14-23-24(30(23,6)7)15-18(2)28(34)31(38-21(5)33)16-19(3)27(25(31)26(17)36-20(4)32)37-29(35)22-11-9-8-10-12-22/h8-12,15,19,23-27H,1,13-14,16H2,2-7H3/b18-15+/t19-,23-,24+,25?,26?,27-,31+/m0/s1 |
| Smiles | C[C@H]1C[C@]2(C([C@H]1OC(=O)C3=CC=CC=C3)C(C(=C)CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)OC(=O)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Reference:ISBN:9788185042084