CR-1-31-B

CAT: 0607-BA2780-5Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0607-BA2780-5Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1352914-52-3

Form

A solid

Molecular Formula

C28H29NO8

Molecular Weight

507.53

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

CID 56946209

CAS Number	1352914-52-3
PubChem CID	56946209
IUPAC Name	(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-N,6,8-trimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
Molecular Formula	C28H29NO8
Molecular Weight	507.5
XLogP	2.7
Topological Polar Surface Area	116
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	37
Formal Charge	0
Complexity	799

SMILES

COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)NOC)C5=CC=CC=C5

InChI

InChI=1S/C28H29NO8/c1-33-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(31)29-36-4)25(30)27(28,32)24-20(35-3)14-19(34-2)15-21(24)37-28/h5-15,22-23,25,30,32H,1-4H3,(H,29,31)/t22-,23-,25-,27+,28+/m1/s1

InChIKey

KLSIFOJPWJBRFH-GWNOIRNCSA-N

Chemical Structure

2D Structure

CAS: 1352914-52-3

CID: 56946209

Formula: C28H29NO8

MW: 507.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	507.5
XLogP3	2.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	507.18931688
Monoisotopic Mass	507.18931688
Topological Polar Surface Area	116 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	799
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
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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