Methyl helicterilate
PubChem CID: 128136
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| Compound Synonyms | Methyl helicterilate, 102637-01-4, Olean-12-en-28-oic acid, 3-(acetyloxy)-27-(benzoyloxy)-, methyl ester, (3beta)-, methyl (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-carboxylate, DTXSID40907963, Methyl 3-(acetyloxy)-27-(benzoyloxy)olean-12-en-28-oate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC12CCC3CCCCC3C1CCC1C3CCCCC3CCC12)C1CCCCC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | COC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))OC=O)C))))))))))))))[C@@H]6CCCC%10))C)C)))))COC=O)cccccc6 |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OCC12CCC3CCCCC3C1CCC1C3CCCCC3CCC12)C1CCCCC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (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-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O6 |
| Scaffold Graph Node Bond Level | O=C(OCC12CCC3CCCCC3C1=CCC1C3CCCCC3CCC12)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPQZGHAQCJAOQE-YHMSRXDCSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.725 |
| Logs | -6.219 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.511 |
| Synonyms | methyl helicterilate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, COC(C)=O, cC(=O)OC |
| Compound Name | Methyl helicterilate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.408 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 632.9 |
| 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 |
| Esol | -9.134690139130436 |
| Inchi | InChI=1S/C40H56O6/c1-26(41)46-32-17-18-37(6)30(36(32,4)5)16-19-38(7)31(37)15-14-28-29-24-35(2,3)20-21-39(29,34(43)44-8)22-23-40(28,38)25-45-33(42)27-12-10-9-11-13-27/h9-14,29-32H,15-25H2,1-8H3/t29-,30-,31+,32-,37-,38+,39-,40-/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)OC)COC(=O)C6=CC=CC=C6)C)C |
| Nring | 6.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all