Oroxin B

CAT: 0127-BUP00030-01Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP00030-01Size:2 mg

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CAS Number

114482-86-9

Synonyms

Hypocretin-2

Purity

=98%

Smiles

OCC1OC(OCC2OC(Oc3cc4oc(cc(=O)c4c(O)c3O)-c3ccccc3)C(O)C(O)C2O)C(O)C(O)C1O

Chemical Information

Baicalein 7-O-diglucoside

CAS Number	114482-86-9
PubChem CID	10077207
IUPAC Name	5,6-dihydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Molecular Formula	C27H30O15
Molecular Weight	594.5
XLogP	-1.3
Topological Polar Surface Area	245
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	7
Heavy Atom Count	42
Formal Charge	0
Complexity	958

SMILES

C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O

InChI

InChI=1S/C27H30O15/c28-8-15-19(31)22(34)24(36)26(41-15)38-9-16-20(32)23(35)25(37)27(42-16)40-14-7-13-17(21(33)18(14)30)11(29)6-12(39-13)10-4-2-1-3-5-10/h1-7,15-16,19-20,22-28,30-37H,8-9H2/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1

InChIKey

HAYLVXFWJCKKDW-IJTBWITGSA-N

Chemical Structure

2D Structure

CAS: 114482-86-9

CID: 10077207

Formula: C27H30O15

MW: 594.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	594.5
XLogP3	-1.3
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	7
Exact Mass	594.15847025
Monoisotopic Mass	594.15847025
Topological Polar Surface Area	245 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	958
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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N2238-20	Oroxin A
N2237-20	Oroxin B
HY-N2025R	Oroxin A (Standard)

Oroxin B

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