[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy]oxan-2-yl]methyl hexadecanoate
PubChem CID: 102074928
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3CCC4CC5CC6CCCC6CC5C2C34)CC1 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)OC[C@H]O[C@@H]O[C@@H][C@@H]O)C=C[C@@H][C@@H]6cccOCOc5cc9CN%13CC%16))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | C1CCC(OC2CCC3CCN4CC5CC6OCOC6CC5C2C34)OC1 |
| Classyfire Subclass | Lycorine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy]oxan-2-yl]methyl hexadecanoate |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H57NO10 |
| Scaffold Graph Node Bond Level | C1=C2CCN3Cc4cc5c(cc4C(C(OC4CCCCO4)C1)C23)OCO5 |
| Inchi Key | ALECKIMNHVMLRG-YQNLORQQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 19.0 |
| Synonyms | lycoriside, lycoriside (lycorine-1-o-(6'-o-palmitoyl-β-d-glucopyranoside) |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, CN(C)C, CO, COC(C)=O, CO[C@@H](C)OC, c1cOCO1 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl]oxy]oxan-2-yl]methyl hexadecanoate |
| Exact Mass | 687.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 687.398 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 687.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C38H57NO10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(41)45-22-30-34(42)35(43)36(44)38(48-30)49-37-27(40)18-24-16-17-39-21-25-19-28-29(47-23-46-28)20-26(25)32(37)33(24)39/h18-20,27,30,32-38,40,42-44H,2-17,21-23H2,1H3/t27-,30+,32-,33+,34+,35-,36+,37+,38-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C=C3CCN4[C@H]3[C@@H]2C5=CC6=C(C=C5C4)OCO6)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Reference:ISBN:9788172362140