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Molecule
Narcissin
CAS: 604-80-8 · C28H32O16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 604-80-8
- Molecular Formula
- C28H32O16
- Molecular Mass
- 624.55 g/mol
Identifiers
CAS Registry Number
604-80-8
SMILES
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChI Key
UIDGLYUNOUKLBM-GEBJFKNCSA-N
InChI
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1
Names and Synonyms
- Narcissin Synonym
- 4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)- Synonym
- Narcissin Synonym
- 3-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- Isorhamnetin 3-rutinoside Synonym
- Narcissoside Synonym
- Isorhamnetin 3-β-D-glucopyranosyl-(6→1)-L-rhamnopyranoside Synonym
- Isorhamnetin 3β-rutinoside Synonym
- Isorhamnetol 3-O-rutinoside Synonym
- Isorhamnetin 3-rhamnoglucoside Synonym
- Isorhamnetin 3-O-rutinoside Synonym
- Isorhamnetin 3-O-β-rutinoside Synonym
- 3′-O-Methylquercetin 3-rutinoside Synonym
- Isorhamnetin-3-O-β-D-rutinoside Synonym
- Isorhamnetin 3-β-O-rutinoside Synonym
- Isorhamnetin 3-O-α-L-rhamnosyl(1→6)-β-D-glucopyranoside Synonym
- Isorhamnetin 3-O-β-D-(6′′-O-α-L-rhamnopyranosyl)glucopyranoside Synonym
- 3-O-Rutinosylisorhamnetin Synonym
- Isorhamnetin 3-O-β-D-(6-O-α-L-rhamnosyl)glucoside Synonym
- Isorhamnetin 3-O-α-rhamnopyranosyl-(1→6)-β-glucopyranoside Synonym
- Quercetin 3′-O-methyl-3-O-α-L-rhamnopyranosyl(1→6)-β-D-glucopyranoside Synonym
- Isorhamentin 3-O-β-D-rutinoside Synonym
- Isorhamnetin 3-O-(6′′-O-α-L-rhamnopyransoyl)-β-D-glucopyranoside Synonym
- Isorhamnetin rutinoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 624.55 g/mol | CAS Common Chemistry |
| 624.5480000000003 g/mol | RDKit | |
| 624.548 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(OC)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UIDGLYUNOUKLBM-GEBJFKNCSA-N | CAS Common Chemistry |
| Melting Point | 180 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | Narcissin | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 258.42999999999995 Ų | RDKit |
| 258.43 Ų | RDKit | |
| 254.52 Ų | chempirical lib | |
| LogP | -1.3840999999999999 | RDKit |
| -1.3841 | RDKit | |
| Molar Refractivity | 145.08319999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4643 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 624.1690349439998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 624.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C28H32O16.
