[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(6R)-2-methyl-6-[(8R,9R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-3-yl] benzoate
PubChem CID: 100933429
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCC(CCCCCCCC5CCC(CC(C)C6CCCCC6)CC5)C4CCC23)C1 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCCCC[C@H][C@H]CC[C@@][C@]5C)CC[C@@H][C@H]6CC=C[C@]6C)CCC=O)C6C)C))))))))))))))C)))))C)))))C))))[C@@H][C@H][C@@H]6OC=O)cccccc6)))))))))O))O |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCC(CCCCCCOC5CCC(OC(O)C6CCCCC6)CO5)C4CCC23)C1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(6R)-2-methyl-6-[(8R,9R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-3-yl] benzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H64O8 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(=CCC3C2CCC2C(CCCCCCOC4CCC(OC(=O)c5ccccc5)CO4)CCC23)C1 |
| Inchi Key | YSZPGWVKMANYKI-MVNUZQNRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | boerhavilanostenyl benzoate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, CO[C@@H](C)OC, cC(=O)OC |
| Compound Name | [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(6R)-2-methyl-6-[(8R,9R,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-3-yl] benzoate |
| Exact Mass | 708.46 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 708.46 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 709.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H64O8/c1-26(25-49-39-36(47)35(46)37(32(24-44)50-39)51-38(48)28-14-9-8-10-15-28)12-11-13-27(2)29-18-22-43(7)31-16-17-33-40(3,4)34(45)20-21-41(33,5)30(31)19-23-42(29,43)6/h8-10,14-15,17,26-27,29-32,35-37,39,44,46-47H,11-13,16,18-25H2,1-7H3/t26?,27-,29-,30-,31-,32-,35-,36-,37-,39-,41-,42-,43+/m1/s1 |
| Smiles | C[C@H](CCCC(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)C2=CC=CC=C2)O)O)[C@H]3CC[C@@]4([C@@]3(CC[C@@H]5[C@H]4CC=C6[C@@]5(CCC(=O)C6(C)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 Boerhavia Diffusa (Plant) Rel Props:Reference:ISBN:9770972795006