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Also known as: 161713-86-6, G0398

Molecular Formula

C₃₄H₄₄O₂₀

Molecular Weight

772.7 g/mol

InChI Key

IMMBLRJLSYJQIZ-UNQGIHKMSA-N

1 2D Structure

Alpha-Glucosyl Hesperidin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C34H44O20/c1-11-23(39)25(41)28(44)32(49-11)48-10-21-31(54-34-29(45)26(42)24(40)20(9-35)52-34)27(43)30(46)33(53-21)50-13-6-15(37)22-16(38)8-18(51-19(22)7-13)12-3-4-17(47-2)14(36)5-12/h3-7,11,18,20-21,23-37,39-46H,8-10H2,1-2H3/t11?,18-,20?,21?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?/m0/s1

2.1.3 InChI Key

IMMBLRJLSYJQIZ-UNQGIHKMSA-N

2.1.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O

2.1.5 Isomeric SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 161713-86-6

2. G0398

2.3 Create Date

2015-11-02

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₄₄O₂₀
Molecular Weight	772.7 g/mol
XLogP3	-2.7
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	10
Exact Mass	772.24259379 g/mol
Monoisotopic Mass	772.24259379 g/mol
Topological Polar Surface Area	313 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	1230
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	15
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1