AT 101

CAT: 0926-QDA14122-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-QDA14122-01Size:50 mg

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CAS Number

90141-22-3

Smiles

CC1=CC2=C (C (=C (C (=C2C (C) C) O) O) C=O) C (=C1C3=C (C4=C (C=C3C) C (=C (C (=C4C=O) O) O) C (C) C) O) O

Molecular Formula

C30H30O8

Molecular Weight

518.56 g/mol

Controlled

Chemical Information

Gossypol

Gossypol is an aldehyde, a hydroxynaphthalene, a polyphenol and a hexol. It has a role as an antispermatogenic agent, an anti-inflammatory agent and a plant metabolite.

CAS Number	90141-22-3
PubChem CID	3503
IUPAC Name	7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
Molecular Formula	C30H30O8
Molecular Weight	518.6
XLogP	6.9
Topological Polar Surface Area	156
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	38
Formal Charge	0
Complexity	780

SMILES

CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O

InChI

InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3

InChIKey

QBKSWRVVCFFDOT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 90141-22-3

CID: 3503

Formula: C30H30O8

MW: 518.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	518.6
XLogP3	6.9
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	518.19406791
Monoisotopic Mass	518.19406791
Topological Polar Surface Area	156 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	780
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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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AT 101

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