Adipedatol
PubChem CID: 12127456
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| Compound Synonyms | Adipedatol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C1CCC1C3CCCC12CC3 |
| Np Classifier Class | Hopane and Moretane triterpenoids |
| Deep Smiles | CCO)OC[C@@]C[C@@H]6CC5)))CC[C@@]C6CCC[C@@]6C)CCC[C@]6C)CCCC6C)C))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C1CCC1C3CCC12COC3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,6S,14R,15R,19S)-6,10,10,14,15,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-20-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 8.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C1CCC1C3CCC12COC3 |
| Inchi Key | IYQQDCQCRWKPQB-GCTDZDKKSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | adipedatol |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)(C)O |
| Compound Name | Adipedatol |
| Exact Mass | 428.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.7 |
| 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/C29H48O2/c1-24(2)13-7-14-25(3)21(24)12-16-26(4)22(25)8-9-23-27(26,5)15-10-20-19-11-17-29(20,23)18-31-28(19,6)30/h19-23,30H,7-18H2,1-6H3/t19-,20?,21?,22?,23?,25-,26+,27+,28?,29+/m0/s1 |
| Smiles | C[C@]12CCCC(C1CC[C@@]3(C2CCC4[C@]3(CCC5[C@]46CC[C@@H]5C(OC6)(C)O)C)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 Adiantum Pedatum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279