31-Norcyclolaudenol acetate
PubChem CID: 6427335
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| Compound Synonyms | 31-Norcyclolaudenol acetate, QIUMNCOQNZKHEF-JBRXSQPKSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Np Classifier Class | Cholestane steroids, Cycloartane triterpenoids |
| Deep Smiles | CC=O)OCCCC[C@H]C6C)C))CCCC6C7)CCCC6CCC5CCCCC=C)C))C))))C))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Classyfire Subclass | Steroid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 842.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(8R)-15-(5,6-dimethylhept-6-en-2-yl)-7,7,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H52O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Inchi Key | QIUMNCOQNZKHEF-JBRXSQPKSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 31-norcyclolaudenol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, COC(C)=O |
| Compound Name | 31-Norcyclolaudenol acetate |
| Exact Mass | 468.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H52O2/c1-20(2)21(3)9-10-22(4)24-11-12-25-26-13-14-27-29(6,7)28(34-23(5)33)15-16-32(27)19-31(26,32)18-17-30(24,25)8/h21-22,24-28H,1,9-19H2,2-8H3/t21?,22?,24?,25?,26?,27-,28?,30?,31?,32?/m0/s1 |
| Smiles | CC(CCC(C)C(=C)C)C1CCC2C1(CCC34C2CC[C@@H]5C3(C4)CCC(C5(C)C)OC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids, Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Musa Paradisiaca (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Polypodium Vulgare (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279