[(1S,3E,4R)-3-[2-[(1R,3aS,4R,7aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,7-hexahydroinden-4-yl]ethylidene]-4-methylcyclohexyl] 7,16-dihydroxytetracosanoate
PubChem CID: 100951226
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCC3CCCC32)CC1 |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCC=O)O[C@H]CC[C@H]/C=C/C[C@@H]C=CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))CC)))))C))))))C))))))))/C6))C))))))))))))O))))))))))O |
| Heavy Atom Count | 57.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(CCC2CCCC3CCCC32)CC1 |
| Classyfire Subclass | Vitamin d and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3E,4R)-3-[2-[(1R,3aS,4R,7aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,7-hexahydroinden-4-yl]ethylidene]-4-methylcyclohexyl] 7,16-dihydroxytetracosanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 17.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C53H96O4 |
| Scaffold Graph Node Bond Level | C1=CC(CC=C2CCCCC2)C2CCCC2C1 |
| Inchi Key | DPKORVSWWANHIB-MPQCZYRWSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 32.0 |
| Synonyms | phyllanthosecosteryl ester |
| Esol Class | Insoluble |
| Functional Groups | C/C=C(C)C, CC(=O)OC, CC=CC, CO |
| Compound Name | [(1S,3E,4R)-3-[2-[(1R,3aS,4R,7aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,4,7-hexahydroinden-4-yl]ethylidene]-4-methylcyclohexyl] 7,16-dihydroxytetracosanoate |
| Exact Mass | 796.731 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 796.731 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 797.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C53H96O4/c1-8-10-11-12-15-19-26-47(54)27-20-16-13-14-17-21-28-48(55)29-22-18-23-30-52(56)57-49-36-32-42(5)46(40-49)35-34-45-25-24-39-53(7)50(37-38-51(45)53)43(6)31-33-44(9-2)41(3)4/h24-25,35,41-45,47-51,54-55H,8-23,26-34,36-40H2,1-7H3/b46-35+/t42-,43-,44-,45+,47?,48?,49+,50-,51+,53-/m1/s1 |
| Smiles | CCCCCCCCC(CCCCCCCCC(CCCCCC(=O)O[C@H]1CC[C@H](/C(=C/C[C@@H]2C=CC[C@]3([C@H]2CC[C@@H]3[C@H](C)CC[C@@H](CC)C(C)C)C)/C1)C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Amarus (Plant) Rel Props:Reference:ISBN:9788171360536