3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-11,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 101233455
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6[C@H]O)C[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@H]6O))CO |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | 3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-11,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O10 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Inchi Key | SGTRFSTXRZASHO-QHZXNDOASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | sarmethoside |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, COC, CO[C@@H](C)OC |
| Compound Name | 3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-11,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Exact Mass | 566.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 566.7 |
| 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/C30H46O10/c1-28-8-6-17(39-27-25(35)26(37-3)24(34)21(13-31)40-27)11-16(28)4-5-19-23(28)20(32)12-29(2)18(7-9-30(19,29)36)15-10-22(33)38-14-15/h10,16-21,23-27,31-32,34-36H,4-9,11-14H2,1-3H3/t16-,17+,18-,19-,20-,21-,23-,24-,25-,26+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)OC)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 Streblus Asper (Plant) Rel Props:Reference:ISBN:9788185042053