Basic information
- Name:
Epmedin C
- CAS No.:
110642-44-9
- Molecular Structure:
- Formula:
- C39H50O19
- Molecular Weight:
- 822.80
- Synonyms:
- 3-((6-Deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one;
- Density:
- 1.57 g/cm3
- Boiling Point:
- 1062.1 °C at 760 mmHg
- Flash Point:
- 322.2 °C
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Chemistry
Structure of Epmedin C (CAS NO.110642-44-9):
IUPAC Name: 3-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Empirical Formula: C39H50O19
Molecular Weight: 822.8029g/mol
Index of Refraction: 1.677
Molar Refractivity: 196.49 cm3
Molar Volume: 521.2 cm3
Polarizability: 77.89×10-24 cm3
Surface Tension: 89.6 dyne/cm
Density: 1.57 g/cm3
Flash Point: 322.2 °C
Enthalpy of Vaporization: 162.98 kJ/mol
Boiling Point: 1062.1 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C
XLogP3-AA: 0.6
H-Bond Donor: 10
H-Bond Acceptor: 19
Rotatable Bond Count: 11
Tautomer Count: 5
Exact Mass: 822.294629
MonoIsotopic Mass: 822.294629
Topological Polar Surface Area: 293
Heavy Atom Count: 58
Canonical SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O
InChIKey: ULZLIYVOYYQJRO-JIYCBSMMSA-N
Product Categories of Epmedin C (CAS NO.110642-44-9): Miscellaneous Natural Products;The group of Epimedii
Specification
Epmedin C (CAS NO.110642-44-9) is also named as 4H-1-Benzopyran-4-one, 3-((6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)- .