(1S,3R,5S,6R,8R,10S,12R,14R,15S,18R,19R,21R,22S,23R)-5,6,21,22-tetrahydroxy-8,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
PubChem CID: 101618772
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CC5CC6CCCCC6CC5CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O=C[C@]C[C@H]O[C@@H]O[C@H]C)C[C@H][C@@]6O[C@@H]%10C[C@@H]%14CC[C@@H][C@@H]%18CC[C@][C@]6O)[C@H]O)C[C@@H]5C=CC=O)OC5)))))))))C))))))))))))O))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CC5OC6OCCCC6OC5CC4CCC23)CO1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3R,5S,6R,8R,10S,12R,14R,15S,18R,19R,21R,22S,23R)-5,6,21,22-tetrahydroxy-8,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H40O10 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CC5OC6OCCCC6OC5CC4CCC23)CO1 |
| Inchi Key | ZOYMNMNOTJGRKA-BEFXFXSTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | proceroside |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CC=O, CO, CO[C@H]1OCCO[C@]1(C)O |
| Compound Name | (1S,3R,5S,6R,8R,10S,12R,14R,15S,18R,19R,21R,22S,23R)-5,6,21,22-tetrahydroxy-8,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde |
| Exact Mass | 548.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 548.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H40O10/c1-14-7-23(32)29(35)25(37-14)38-21-11-27(13-30)16(9-20(21)39-29)3-4-18-17(27)5-6-26(2)19(10-22(31)28(18,26)34)15-8-24(33)36-12-15/h8,13-14,16-23,25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-,22-,23-,25+,26-,27-,28-,29+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@]4([C@@H](CC[C@@H]5[C@@H]4CC[C@]6([C@@]5([C@@H](C[C@@H]6C7=CC(=O)OC7)O)O)C)C[C@H]3O2)C=O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172361150