Sodium Oleanolate
PubChem CID: 49857633
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| Compound Synonyms | Sodium oleanolate, Ursolic acid sodium salt, UNII-LVB19G8AUT, LVB19G8AUT, Sodium oleanolate [INCI], 126309-42-0, DTXSID30155138, Olean-12-en-28-oic acid, 3-hydroxy-, monosodium salt, (3beta)-, Olean-12-en-28-oic acid, 3-hydroxy-, sodium salt (1:1), (3beta)-, OLEAN-12-EN-28-OIC ACID, 3-HYDROXY-, MONOSODIUM SALT, (3.BETA.)-, OLEAN-12-EN-28-OIC ACID, 3-HYDROXY-, SODIUM SALT (1:1), (3.BETA.)-, DTXCID2077629, Q27283205, 695-075-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)[O-]))))))))))C)))))C.[Na+] |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | sodium, (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H47NaO3 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | QNELTPKHJFMSNK-RLFONNADSA-M |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | sodium salt of ursolic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)[O-], CC=C(C)C, CO, [Na+] |
| Compound Name | Sodium Oleanolate |
| Exact Mass | 478.342 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.342 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 478.7 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O3.Na/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7, /h8,20-23,31H,9-18H2,1-7H3,(H,32,33), /q, +1/p-1/t20-,21-,22+,23-,27-,28+,29+,30-, /m0./s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)[O-])C)C)(C)C)O.[Na+] |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Mimusops Elengi (Plant) Rel Props:Reference:ISBN:9770972795006