16beta-(Acetyloxy)-3beta-[[4-O-[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]-6-deoxy-3-O-methyl-beta-D-glucop
PubChem CID: 21636338
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| Compound Synonyms | 128533-42-6, 16beta-(Acetyloxy)-3beta-[[4-O-[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]-6-deoxy-3-O-methyl-beta-D-glucop, FZTDHVZBLFCCKK-JRINNRIJSA-, InChI=1/C44H68O20/c1-18-37(64-40-35(53)33(51)31(49)27(63-40)17-58-39-34(52)32(50)30(48)26(15-45)62-39)38(56-5)36(54)41(59-18)61-22-8-10-42(3)21(13-22)6-7-24-23(42)9-11-43(4)29(20-12-28(47)57-16-20)25(60-19(2)46)14-44(24,43)55/h12,18,21-27,29-41,45,48-55H, |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 299.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)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]6CC[C@][C@]6O)C[C@@H][C@@H]5C=CC=O)OC5))))))OC=O)C))))))C)))))))))C))))))O[C@@H][C@H]6O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C |
| Heavy Atom Count | 64.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H68O20 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 |
| Inchi Key | FZTDHVZBLFCCKK-JRINNRIJSA-N |
| Rotatable Bond Count | 12.0 |
| Synonyms | obetrioside b |
| Functional Groups | CC(=O)OC, CC1=CC(=O)OC1, CO, COC, CO[C@@H](C)OC |
| Compound Name | 16beta-(Acetyloxy)-3beta-[[4-O-[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]-6-deoxy-3-O-methyl-beta-D-glucop |
| Exact Mass | 916.43 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 916.43 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 917.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C44H68O20/c1-18-37(64-40-35(53)33(51)31(49)27(63-40)17-58-39-34(52)32(50)30(48)26(15-45)62-39)38(56-5)36(54)41(59-18)61-22-8-10-42(3)21(13-22)6-7-24-23(42)9-11-43(4)29(20-12-28(47)57-16-20)25(60-19(2)46)14-44(24,43)55/h12,18,21-27,29-41,45,48-55H,6-11,13-17H2,1-5H3/t18-,21-,22+,23+,24-,25+,26-,27-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-,40+,41+,42+,43-,44+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)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 Adenium Obesum (Plant) Rel Props:Reference:ISBN:9788185042145