3-[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10a,11b-dimethyl-10-methylidene-2,3,4,4a,5,6,6a,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one
PubChem CID: 101618913
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| 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]O)[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 | 50.0 |
| 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 | 1340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | 3-[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10a,11b-dimethyl-10-methylidene-2,3,4,4a,5,6,6a,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H56O13 |
| Scaffold Graph Node Bond Level | C=C1C(C2=CC(=O)OC2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCCO5)CO4)CC3CCC21 |
| Inchi Key | FXBQKTYYCYWENA-SHBGWMHBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | thevetioside c |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC1=CC(=O)OC1, CO, COC, CO[C@@H](C)OC |
| Compound Name | 3-[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10a,11b-dimethyl-10-methylidene-2,3,4,4a,5,6,6a,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one |
| Exact Mass | 708.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 708.372 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 708.8 |
| 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/C37H56O13/c1-17-22(19-12-26(39)46-16-19)9-11-37(44)23-7-6-20-13-21(8-10-35(20,3)24(23)14-36(17,37)4)48-34-30(43)32(45-5)31(18(2)47-34)50-33-29(42)28(41)27(40)25(15-38)49-33/h12,18,20-25,27-34,38,40-44H,1,6-11,13-16H2,2-5H3/t18-,20+,21-,22-,23+,24-,25+,27+,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-/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)O)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