Hydroxylupeol
PubChem CID: 129649128
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| Compound Synonyms | Hydroxylupeol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@@H][C@@][C@]6C)CC%10)))C)CC[C@H][C@]6C)CO)C[C@@H]C6C)C))O))))))))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Inchi Key | SWEUJTWPRYKNNX-DQOYNZFCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | hydroxylupeol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | Hydroxylupeol |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22+,23-,24?,25+,27+,28+,29+,30-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]([C@@]3(CC2)C)(CC[C@H]5[C@@]4(C(C[C@@H](C5(C)C)O)O)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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