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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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: 101632329
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C(CC4C5CCC(CC6CCC(CC7CCCC(CCC8CCCCC8)C7)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]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 | 61.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1C(C2COC(O)C2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCC(COC6CCCCO6)O5)CO4)CC3CCC12 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| 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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 | -1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H66O18 |
| Scaffold Graph Node Bond Level | C=C1C(C2=CC(=O)OC2)CCC2C1CC1C3CCC(OC4CCC(OC5CCCC(COC6CCCCO6)O5)CO4)CC3CCC21 |
| Inchi Key | ZPOOCUOWVNBUQV-MWLZASPQSA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | thevetioside f |
| 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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 | 870.425 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 870.425 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 871.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H66O18/c1-18-23(20-12-28(45)55-16-20)9-11-43(53)24-7-6-21-13-22(8-10-41(21,3)25(24)14-42(18,43)4)58-40-35(52)37(54-5)36(19(2)57-40)61-39-34(51)32(49)30(47)27(60-39)17-56-38-33(50)31(48)29(46)26(15-44)59-38/h12,19,21-27,29-40,44,46-53H,1,6-11,13-17H2,2-5H3/t19-,21+,22-,23-,24+,25-,26+,27+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-/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[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 Cascabela Thevetia (Plant) Rel Props:Reference:ISBN:9788185042145