(1S,3S,5R,6S,7S,8R,20R,22R,24R,25S,26S,27R,29S,31R,32R,33R)-6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one
PubChem CID: 21629904
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 262.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(CC3CCCCC3C1)C2CC1CCCCC1 |
| Np Classifier Class | Resin glycosides |
| Deep Smiles | CCCCC[C@@H]CCCCCCCCCC=O)O[C@H][C@H]O[C@@H][C@H][C@H]O[C@H][C@H]O%22)O[C@H]C)[C@H][C@@H]6O))O)))))))O[C@H]C)[C@H]6O)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))O[C@H]C)[C@H][C@@H]6O))O |
| Heavy Atom Count | 58.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(OC3OCCCC3O1)C2OC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (1S,3S,5R,6S,7S,8R,20R,22R,24R,25S,26S,27R,29S,31R,32R,33R)-6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H70O18 |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(OC3OCCCC3O1)C2OC1CCCCO1 |
| Inchi Key | PABJBITVWCLTSO-PSQNVYCFSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | muricatin viii |
| Functional Groups | CC(=O)OC, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (1S,3S,5R,6S,7S,8R,20R,22R,24R,25S,26S,27R,29S,31R,32R,33R)-6,7,25,26,32-pentahydroxy-5,24,31-trimethyl-20-pentyl-33-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-10-one |
| Exact Mass | 838.456 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 838.456 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 839.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H70O18/c1-6-7-13-16-23-17-14-11-9-8-10-12-15-18-24(41)55-34-30(47)26(43)21(4)52-39(34)56-33-28(45)22(5)53-40(57-35-31(48)27(44)20(3)51-38(35)54-23)36(33)58-37-32(49)29(46)25(42)19(2)50-37/h19-23,25-40,42-49H,6-18H2,1-5H3/t19-,20+,21+,22+,23+,25-,26+,27+,28+,29+,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,40-/m0/s1 |
| Smiles | CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H](O[C@H]5O1)C)O)O)C)O)C)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Muricata (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Turbinata (Plant) Rel Props:Reference:ISBN:9788185042138