(4R,4aS,5R,6aS,6aS,6bR,8aS,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,4,5,6,6a,7,8,9,12,12a,13,14,14b-tetradecahydropicene-3,10-dione
PubChem CID: 101324771
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CCC(C)CC4CCC23)C1 |
| Np Classifier Class | Friedelane triterpenoids |
| Deep Smiles | O=CCC[C@@H][C@][C@H]6C))C)[C@H]O)C[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)C=O)C6)))))C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCC(O)CC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4R,4aS,5R,6aS,6aS,6bR,8aS,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,4,5,6,6a,7,8,9,12,12a,13,14,14b-tetradecahydropicene-3,10-dione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C2CCC2C4CCC(=O)CC4CCC23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UAMUZXLUGLOEBO-WVQJKCMOSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.483 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.948 |
| Synonyms | zeylanonol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | (4R,4aS,5R,6aS,6aS,6bR,8aS,12aR,14aR,14bS)-5-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,4,5,6,6a,7,8,9,12,12a,13,14,14b-tetradecahydropicene-3,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.835908200000001 |
| Inchi | InChI=1S/C30H48O3/c1-18-19(31)9-10-20-27(5)12-14-29(7)22-16-25(2,3)24(33)17-26(22,4)11-13-28(29,6)21(27)15-23(32)30(18,20)8/h18,20-23,32H,9-17H2,1-8H3/t18-,20-,21-,22+,23+,26-,27-,28+,29-,30+/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(C(=O)C5)(C)C)C)C)C)C)O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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