[(2R,3S,4R,5S,6S)-2-[[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-10a,11b-dimethyl-10-methylidene-9-(5-oxo-2H-furan-3-yl)-2,3,4,4a,5,6,6a,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-3-yl]oxy]-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
PubChem CID: 101618915
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C(CC4C5CCC(CC6CCC(CC7CCCCC7)CC6)CC5CCC43)C2C)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | CO[C@H][C@H]OC=O)C)))[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@][C@]5O)CC[C@@H]C6=C))C=CC=O)OC5)))))))))C))))))))C))))))O[C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1C(C2COC(O)C2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(2R,3S,4R,5S,6S)-2-[[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-10a,11b-dimethyl-10-methylidene-9-(5-oxo-2H-furan-3-yl)-2,3,4,4a,5,6,6a,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-3-yl]oxy]-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H58O14 |
| Scaffold Graph Node Bond Level | C=C1C(C2=CC(=O)OC2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC21 |
| Inchi Key | RRADAFSDIDVEOA-XBCOOECBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | thevetioside e |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC1=CC(=O)OC1, CO, COC, CO[C@@H](C)OC |
| Compound Name | [(2R,3S,4R,5S,6S)-2-[[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-10a,11b-dimethyl-10-methylidene-9-(5-oxo-2H-furan-3-yl)-2,3,4,4a,5,6,6a,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-3-yl]oxy]-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate |
| Exact Mass | 750.383 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 750.383 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 750.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H58O14/c1-18-24(21-13-28(42)48-17-21)10-12-39(46)25-8-7-22-14-23(9-11-37(22,4)26(25)15-38(18,39)5)51-36-34(50-20(3)41)33(47-6)32(19(2)49-36)53-35-31(45)30(44)29(43)27(16-40)52-35/h13,19,22-27,29-36,40,43-46H,1,7-12,14-17H2,2-6H3/t19-,22+,23-,24-,25+,26-,27+,29+,30-,31+,32-,33+,34-,35-,36-,37-,38+,39-/m0/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]3C[C@]5([C@@]4(CC[C@@H](C5=C)C6=CC(=O)OC6)O)C)C)OC(=O)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)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 Cascabela Thevetia (Plant) Rel Props:Reference:ISBN:9788185042145