[(1R,3aR,5aR,5bS,7aS,9S,11aS,11bS,13aR,13bR)-11b-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-6-oxo-1-prop-1-en-2-yl-1,2,3,4,5,7,7a,9,10,11,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 14563730
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2C(C1)CC(C)C1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | O=CO[C@H]CC[C@][C@H]C6C)C))CC=O)[C@@][C@]6O)CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@@H]CC5))C=C)C))))C)))))))))C)))))C))))))/C=C/cccccc6)O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC2C(C1)CC(O)C1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3aR,5aR,5bS,7aS,9S,11aS,11bS,13aR,13bR)-11b-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-6-oxo-1-prop-1-en-2-yl-1,2,3,4,5,7,7a,9,10,11,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H54O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC2C(CC(=O)C3C2CCC2C4CCCC4CCC23)C1 |
| Inchi Key | IXNIDNPLPFLRTD-AJOHHVSBSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | querspicatin a |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CO, c/C=C/C(=O)OC, cO |
| Compound Name | [(1R,3aR,5aR,5bS,7aS,9S,11aS,11bS,13aR,13bR)-11b-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-6-oxo-1-prop-1-en-2-yl-1,2,3,4,5,7,7a,9,10,11,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H54O6/c1-23(2)25-13-16-35(5)19-20-36(6)26(33(25)35)14-18-39(44)37(7)17-15-31(34(3,4)29(37)22-30(42)38(36,39)8)45-32(43)12-10-24-9-11-27(40)28(41)21-24/h9-12,21,25-26,29,31,33,40-41,44H,1,13-20,22H2,2-8H3/b12-10+/t25-,26+,29-,31-,33+,35+,36+,37-,38-,39-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@]4([C@]5(CC[C@@H](C([C@@H]5CC(=O)[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lithocarpus Elegans (Plant) Rel Props:Reference:ISBN:9788172362461