4-Hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl 6-o-hexadecanoylhexopyranoside
PubChem CID: 189702
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| Compound Synonyms | Sitoindoside X, 4-hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl 6-o-hexadecanoylhexopyranoside, 119812-43-0, [3,4,5-trihydroxy-6-[[2-[1-(6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methoxy]oxan-2-yl]methyl hexadecanoate, DTXSID40923123, Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-4,22-dihydroxy-1-oxo-27-((6-O-(1-oxohexadecyl)-beta-D-glucopyranosyl)oxy)-, delta-lactone, (4beta,5beta,6beta,22R)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)CCC1CCC1CCCCC1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)OCCOCOCC=CC)CCOC6=O)))CCCCCC5C)CCCC6CCCC6C)C=O)C=CC6O))))))O3)))))))))))))C))))))))CCC6O))O))O |
| Heavy Atom Count | 62.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC23OC2CC2C4CCC(CC5CCC(COC6CCCCO6)C(O)O5)C4CCC2C13 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-[[2-[1-(6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methoxy]oxan-2-yl]methyl hexadecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C50H78O12 |
| Scaffold Graph Node Bond Level | O=C1OC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)CC=C1COC1CCCCO1 |
| Inchi Key | AGNOSYRBHQJIEE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 22.0 |
| Synonyms | sitoindoside x |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=C(C)C(=O)OCC1, CC1OC1(C)C, CC=CC(C)=O, CO, COC(C)=O, COC(C)OC |
| Compound Name | 4-Hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl 6-o-hexadecanoylhexopyranoside |
| Exact Mass | 870.549 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 870.549 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 871.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C50H78O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-42(53)58-29-38-43(54)44(55)45(56)47(61-38)59-28-33-30(2)26-37(60-46(33)57)31(3)34-20-21-35-32-27-41-50(62-41)40(52)23-22-39(51)49(50,5)36(32)24-25-48(34,35)4/h22-23,31-32,34-38,40-41,43-45,47,52,54-56H,6-21,24-29H2,1-5H3 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OCC2=C(CC(OC2=O)C(C)C3CCC4C3(CCC5C4CC6C7(C5(C(=O)C=CC7O)C)O6)C)C)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 Withania Somnifera (Plant) Rel Props:Reference:ISBN:9788185042138