16-O-[(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] 1-O-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (2E,4E,6E,8E,10E,12E,14E)-hexadeca-2,4,6,8,10,12,14-heptaenedioate
PubChem CID: 101439411
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 391.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCCCCCCCCCCCCC(C)CC1CCCC(CCC2CCCCC2)C1)CC1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | 3-oligoenoyltetramic acids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]OCO)[C@@H][C@H][C@@H]6O))O))OC=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)O[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@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 64.0 |
| Classyfire Class | Saccharolipids |
| Scaffold Graph Node Level | OC(CCCCCCCCCCCCCCC(O)OC1CCCC(COC2CCCCO2)O1)OC1CCC(COC2CCCCO2)OC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | 16-O-[(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] 1-O-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (2E,4E,6E,8E,10E,12E,14E)-hexadeca-2,4,6,8,10,12,14-heptaenedioate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O24 |
| Scaffold Graph Node Bond Level | O=C(C=CC=CC=CC=CC=CC=CC=CC(=O)OC1CCCC(COC2CCCCO2)O1)OC1CCC(COC2CCCCO2)OC1 |
| Inchi Key | ZAYITCVWWYYROQ-RGISSLMQSA-N |
| Rotatable Bond Count | 20.0 |
| Synonyms | neocrocin |
| Functional Groups | CO, COC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O[C@@H](C)OC, COC(C)O, CO[C@@H](C)OC |
| Compound Name | 16-O-[(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] 1-O-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (2E,4E,6E,8E,10E,12E,14E)-hexadeca-2,4,6,8,10,12,14-heptaenedioate |
| Exact Mass | 920.316 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 920.316 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 920.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 7.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H56O24/c41-15-19-25(45)29(49)33(53)38(60-19)57-17-21-28(48)32(52)36(37(56)59-21)63-23(43)13-11-9-7-5-3-1-2-4-6-8-10-12-14-24(44)64-40-35(55)31(51)27(47)22(62-40)18-58-39-34(54)30(50)26(46)20(16-42)61-39/h1-14,19-22,25-42,45-56H,15-18H2/b2-1+,5-3+,6-4+,9-7+,10-8+,13-11+,14-12+/t19-,20-,21-,22-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37?,38-,39-,40+/m1/s1 |
| Smiles | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O[C@@H]3[C@H]([C@@H]([C@H](OC3O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 7.0 |
| Egan Rule | False |
| Np Classifier Superclass | Linear polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Reference:ISBN:9788171360536