(1S,2S,5S,6R,7R,10S,11S,13R,14S,15R,20R)-7-hydroxy-5,6,11,14,17,17,20-heptamethyl-24-oxahexacyclo[11.9.2.01,14.02,11.05,10.015,20]tetracosan-23-one
PubChem CID: 101326879
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3C4CCCCC4CCC3C13CCC1CCCCC1C23 |
| Np Classifier Class | Friedelane triterpenoids |
| Deep Smiles | O[C@@H]CC[C@@H][C@][C@H]6C))C)CC[C@H][C@@]6C)C[C@H]OC=O)[C@]7[C@]5C)[C@@H]CCC)C)CC[C@@]6CC%10))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CC3C4CCCCC4CCC3C13CCC1CCCCC1C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,5S,6R,7R,10S,11S,13R,14S,15R,20R)-7-hydroxy-5,6,11,14,17,17,20-heptamethyl-24-oxahexacyclo[11.9.2.01,14.02,11.05,10.015,20]tetracosan-23-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O3 |
| Scaffold Graph Node Bond Level | O=C1OC2CC3C4CCCCC4CCC3C13CCC1CCCCC1C23 |
| Inchi Key | BFWNIUDCISBXQW-WQCKFZFRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | odollactone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CO |
| Compound Name | (1S,2S,5S,6R,7R,10S,11S,13R,14S,15R,20R)-7-hydroxy-5,6,11,14,17,17,20-heptamethyl-24-oxahexacyclo[11.9.2.01,14.02,11.05,10.015,20]tetracosan-23-one |
| 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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O3/c1-18-19(31)8-9-20-27(18,5)11-10-21-28(20,6)17-23-29(7)22-16-25(2,3)12-13-26(22,4)14-15-30(21,29)24(32)33-23/h18-23,31H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@H]1[C@@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@@H]4[C@@]5([C@@]3(CC[C@@]6([C@H]5CC(CC6)(C)C)C)C(=O)O4)C)C)C)O |
| 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 Gynocardia Odorata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172363178; ISBN:9788185042114