Neohesperidin

Synopsis, Chemistry

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Also known as: Chembl1885559, Ccg-208528, Ncgc00163601-01, Sr-05000002208, Sr-05000002208-2

Molecular Formula

C₂₈H₃₄O₁₅

Molecular Weight

610.6 g/mol

InChI Key

ARGKVCXINMKCAZ-QGFYHPQASA-N

1 2D Structure

Neohesperidin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

2.1.2 InChI

InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27?,28+/m0/s1

2.1.3 InChI Key

ARGKVCXINMKCAZ-QGFYHPQASA-N

2.1.4 Canonical SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O

2.1.5 Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl1885559

2. Ccg-208528

3. Ncgc00163601-01

4. Sr-05000002208

5. Sr-05000002208-2

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₄O₁₅
Molecular Weight	610.6 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	7
Exact Mass	610.18977037 g/mol
Monoisotopic Mass	610.18977037 g/mol
Topological Polar Surface Area	234 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	940
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1