Helicterilic acid
PubChem CID: 128138
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| Compound Synonyms | Helicterilic acid, 102637-05-8, (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-6a-(benzoyloxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, Olean-12-en-28-oic acid, 3-(acetyloxy)-27-(benzoyloxy)-, (3beta)-, DTXSID60907965, 3-(Acetyloxy)-27-(benzoyloxy)olean-12-en-28-oic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC12CCC3CCCCC3C1CCC1C3CCCCC3CCC12)C1CCCCC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6COC=O)cccccc6)))))))))CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OCC12CCC3CCCCC3C1CCC1C3CCCCC3CCC12)C1CCCCC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-6a-(benzoyloxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H54O6 |
| Scaffold Graph Node Bond Level | O=C(OCC12CCC3CCCCC3C1=CCC1C3CCCCC3CCC12)c1ccccc1 |
| Inchi Key | SWHPMVMCXJNDBZ-JZYPULJSSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | helicterilic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(=O)OC, CC=C(C)C, cC(=O)OC |
| Compound Name | Helicterilic acid |
| Exact Mass | 618.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.392 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 618.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H54O6/c1-25(40)45-31-16-17-36(6)29(35(31,4)5)15-18-37(7)30(36)14-13-27-28-23-34(2,3)19-20-38(28,33(42)43)21-22-39(27,37)24-44-32(41)26-11-9-8-10-12-26/h8-13,28-31H,14-24H2,1-7H3,(H,42,43)/t28-,29-,30+,31-,36-,37+,38-,39-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)C6=CC=CC=C6)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Helicteres Angustifolia (Plant) Rel Props:Reference:ISBN:9788185042138