(4aR,5R,6aR,6bS,8aR,12aR,14aR,14bS)-5-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione
PubChem CID: 101306740
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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(CCC3C4CCC5CCCCC5C4CC(C)C23)C1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O=CC=C[C@@H]CCC)C)CC[C@]6C)CC[C@]%10[C@][C@H]%14[C@@]C)CCC=O)C[C@@H]6[C@@H]C%10)O)))C)C)))))))C))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCC5CCCCC5C4CC(O)C23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 942.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aR,5R,6aR,6bS,8aR,12aR,14aR,14bS)-5-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CC(=O)C23)C1 |
| Inchi Key | DEQPUWRVFJBHIM-PAKLJSQCSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | gymnosporol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC(C)=O, CC(C)=O, CO |
| Compound Name | (4aR,5R,6aR,6bS,8aR,12aR,14aR,14bS)-5-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,14a-dodecahydropicene-3,14-dione |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O3/c1-25(2)11-12-27(5)13-14-29(7)18(19(27)16-25)15-20(31)24-28(6)10-9-22(33)26(3,4)23(28)21(32)17-30(24,29)8/h15,19,21,23-24,32H,9-14,16-17H2,1-8H3/t19-,21+,23-,24+,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)[C@@H]1CC(CC2)(C)C)C |
| 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 Maytenus Rothiana (Plant) Rel Props:Reference:ISBN:9770972795006