[(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate
PubChem CID: 101317834
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3C(CCC4C(C5CCC(C)C5)CCC43)C2CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | CC=O)O[C@@H]CC=O)OC[C@H][C@@]7C)[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H]5[C@]C)CCC=O)O5)))))))))))))))C)C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C(C4CCC(O)O4)CCC23)CO1 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 941.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H44O6 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C2CCC2C(C4CCC(=O)O4)CCC23)CO1 |
| Inchi Key | YRZWUYVBIAACPY-MPRQTAEQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | brachycarpone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, COC(C)=O |
| Compound Name | [(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate |
| Exact Mass | 488.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 488.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H44O6/c1-17(30)33-22-16-24(32)34-25(2,3)20-11-14-27(5)21(29(20,22)7)9-8-18-19(10-13-26(18,27)4)28(6)15-12-23(31)35-28/h18-22H,8-16H2,1-7H3/t18-,19+,20+,21+,22-,26-,27-,28+,29+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC2)C)C)[C@@]5(CCC(=O)O5)C)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cleome Brachycarpa (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042138