Cornusiin A

CAT: 1596-AR-C08272-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-C08272-06Size:250 Units

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CAS Number

95263-69-7

Molecular Formula

C68H50O44

Molecular Weight

1571.10

API Name

Cornusiin a

Chemical Information

Cornusiin A

Cornusiin A has been reported in Cornus officinalis with data available.

CAS Number	95263-69-7
PubChem CID	16129730
IUPAC Name	[1-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[3-oxo-1,2-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl]-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate
Molecular Formula	C68H50O44
Molecular Weight	1571.1
XLogP	1.8
Topological Polar Surface Area	760
Hydrogen Bond Donor Count	25
Hydrogen Bond Acceptor Count	44
Rotatable Bond Count	20
Heavy Atom Count	112
Formal Charge	0
Complexity	3290

SMILES

C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OCC(C(OC(=O)C7=CC(=C(C(=C76)O)O)O)C(C(C=O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O

InChI

InChI=1S/C68H50O44/c69-12-37(107-61(96)16-1-24(71)43(83)25(72)2-16)59(111-62(97)17-3-26(73)44(84)27(74)4-17)57-35(82)15-105-65(100)22-11-36(50(90)54(94)42(22)41-21(67(102)109-57)9-32(79)48(88)53(41)93)106-56-23(10-33(80)49(89)55(56)95)68(103)108-38(13-70)60(112-63(98)18-5-28(75)45(85)29(76)6-18)58-34(81)14-104-64(99)19-7-30(77)46(86)51(91)39(19)40-20(66(101)110-58)8-31(78)47(87)52(40)92/h1-13,34-35,37-38,57-60,71-95H,14-15H2

InChIKey

CGTQPVKZNROYFH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 95263-69-7

CID: 16129730

Formula: C68H50O44

MW: 1571.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1571.1
XLogP3	1.8
Hydrogen Bond Donor Count	25
Hydrogen Bond Acceptor Count	44
Rotatable Bond Count	20
Exact Mass	1570.1674948
Monoisotopic Mass	1570.1674948
Topological Polar Surface Area	760 Å²
Heavy Atom Count	112
Formal Charge	0
Complexity	3290
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Cornusiin A

Chemical Information

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