1'-OH-gamma-carotene glucoside/(Carotenoids B-G)
PubChem CID: 16061280
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| Compound Synonyms | 1'-OH-gamma-carotene glucoside/ (Carotenoids B-G), LMPR01070168 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCCCCCCCC1CCCCC1)CCCCCCCCCCCCC1CCCCC1 |
| Np Classifier Class | Carotenoids (C40, β-Ψ) |
| Deep Smiles | OC[C@H]O[C@@H]OCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=CC)CCCC6C)C)))))))))C)))))C))))))/C)))))/C)))))/C)))))C)C)))CC[C@@H]6O))O))O |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C(CCCCCCCCCCCCC1CCCCC1)CCCCCCCCCCCOC1CCCCO1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,5S,6R)-2-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H68O6 |
| Scaffold Graph Node Bond Level | C(C=CC=CC=CC=CC=CC1=CCCCC1)=CC=CC=CC=CC=CCCCCOC1CCCCO1 |
| Inchi Key | WWXDXMCAUBHMOT-LWTADSRSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 17.0 |
| Synonyms | 1'-oh-gamma-carotene glucoside/ (carotenoids b-g), carotenoids |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(/C)C, CO, CO[C@@H](C)OC |
| Compound Name | 1'-OH-gamma-carotene glucoside/(Carotenoids B-G) |
| Exact Mass | 716.502 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 716.502 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 717.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 10.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C46H68O6/c1-33(18-11-12-19-34(2)21-15-25-37(5)28-29-39-38(6)27-17-30-45(39,7)8)20-13-22-35(3)23-14-24-36(4)26-16-31-46(9,10)52-44-43(50)42(49)41(48)40(32-47)51-44/h11-15,18-25,28-29,40-44,47-50H,16-17,26-27,30-32H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,33-18+,34-19+,35-22+,36-24+,37-25+/t40-,41-,42?,43?,44+/m1/s1 |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O[C@H]2C(C([C@@H]([C@H](O2)CO)O)O)O)/C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 10.0 |
| Egan Rule | False |
| Np Classifier Superclass | Carotenoids (C40) |
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