[(3S,5R,8R,9S,10R,13R,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 14543443
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | O=CO[C@H]CC[C@][C@H]C6C)C))CC[C@@H][C@@H]6CC[C@][C@@]6C)CC[C@@H]5[C@]CCC=CC)C)))))O)C))))))C)))))))))C))))))/C=C/cccccc6 |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,5R,8R,9S,10R,13R,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-phenylprop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H58O3 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Inchi Key | VNLXUAZIWQQYHP-VNHAUEBOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | antiquol a |
| Esol Class | Insoluble |
| Functional Groups | CC=C(C)C, CO, c/C=C/C(=O)OC |
| Compound Name | [(3S,5R,8R,9S,10R,13R,14S,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-phenylprop-2-enoate |
| Exact Mass | 574.439 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.439 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 574.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H58O3/c1-27(2)13-12-23-39(8,41)32-21-26-37(6)30-17-18-31-35(3,4)33(42-34(40)19-16-28-14-10-9-11-15-28)22-24-36(31,5)29(30)20-25-38(32,37)7/h9-11,13-16,19,29-33,41H,12,17-18,20-26H2,1-8H3/b19-16+/t29-,30+,31-,32-,33-,36+,37-,38+,39-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)/C=C/C5=CC=CC=C5)C)C)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 Euphorbia Antiquorum (Plant) Rel Props:Reference:ISBN:9788185042145