(5S,6R,11S,20R)-5,6,11,14,17,17,20-heptamethyl-24-oxahexacyclo[11.9.2.01,14.02,11.05,10.015,20]tetracosane-7,23-dione
PubChem CID: 353084
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| Compound Synonyms | Odolactone, NSC600194, NSC-600194 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CC2CC(C)C34CCC3CCCCC3C24)C1 |
| Np Classifier Class | Friedelane triterpenoids |
| Deep Smiles | O=CCCC[C@][C@H]6C))C)CCC[C@@]6C)CCOC=O)C7C5C)CCCC)C)CC[C@@]6CC%10))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CC2OC(O)C34CCC3CCCCC3C24)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 922.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,6R,11S,20R)-5,6,11,14,17,17,20-heptamethyl-24-oxahexacyclo[11.9.2.01,14.02,11.05,10.015,20]tetracosane-7,23-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C2CC2OC(=O)C34CCC3CCCCC3C24)C1 |
| Inchi Key | OVNXMWUNMVCHDQ-BIRTUPNKSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | odolactone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, COC(C)=O |
| Compound Name | (5S,6R,11S,20R)-5,6,11,14,17,17,20-heptamethyl-24-oxahexacyclo[11.9.2.01,14.02,11.05,10.015,20]tetracosane-7,23-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 | 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/C30H46O3/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/h18,20-23H,8-17H2,1-7H3/t18-,20?,21?,22?,23?,26+,27+,28-,29?,30?/m0/s1 |
| Smiles | C[C@H]1C(=O)CCC2[C@@]1(CCC3[C@]2(CC4C5(C3(CC[C@@]6(C5CC(CC6)(C)C)C)C(=O)O4)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 Gynocardia Odorata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300