Pterocarpadiol A

CAT: 0926-FHD88221-04Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-FHD88221-04Size:50 mg

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CAS Number

2055882-21-6

Smiles

C1C2 (C (C3 (C=CC (=O) C=C3O1) O) OC4=CC5=C (C=C42) OCO5) O

Molecular Formula

C16H12O7

Molecular Weight

316.26 g/mol

Controlled

Chemical Information

Pterocarpadiol A

CAS Number	2055882-21-6
PubChem CID	134714900
IUPAC Name	(1S,12R,13S)-1,13-dihydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,14,17-pentaen-16-one
Molecular Formula	C16H12O7
Molecular Weight	316.26
XLogP	-0.4
Topological Polar Surface Area	94.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Heavy Atom Count	23
Formal Charge	0
Complexity	628

SMILES

C1[C@@]2([C@H]([C@]3(C=CC(=O)C=C3O1)O)OC4=CC5=C(C=C42)OCO5)O

InChI

InChI=1S/C16H12O7/c17-8-1-2-15(18)13(3-8)20-6-16(19)9-4-11-12(22-7-21-11)5-10(9)23-14(15)16/h1-5,14,18-19H,6-7H2/t14-,15+,16+/m0/s1

InChIKey

GLFFSZJIPRAXLU-ARFHVFGLSA-N

Chemical Structure

2D Structure

CAS: 2055882-21-6

CID: 134714900

Formula: C16H12O7

MW: 316.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	316.26
XLogP3	-0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Exact Mass	316.05830272
Monoisotopic Mass	316.05830272
Topological Polar Surface Area	94.5 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	628
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes