Cannabitwinol

CAT: 0013-GTR19255260-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19255260-02Size:50 mg

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Description

Cannabitwinol is structurally similar to the known phytocannabinoids and has been discovered in cannabis extracts.

CAS Number

2699950-81-5

Smiles

C (C) (=C) [C@H]1[C@@H] (C=C (C) CC1) C2=C (O) C (CC3=C (CCCCC) C=C (O) C (=C3O) [C@H]4[C@H] (C (C) =C) CCC (C) =C4) =C (CCCCC) C=C2O

Molecular Formula

C43H60O4

Molecular Weight

640.93

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

4-[[2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylphenyl]methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

CAS Number	2699950-81-5
PubChem CID	162659880
IUPAC Name	4-[[2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylphenyl]methyl]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
Molecular Formula	C43H60O4
Molecular Weight	640.9
XLogP	13
Topological Polar Surface Area	80.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	14
Heavy Atom Count	47
Formal Charge	0
Complexity	1010

SMILES

CCCCCC1=CC(=C(C(=C1CC2=C(C(=C(C=C2CCCCC)O)[C@@H]3C=C(CC[C@H]3C(=C)C)C)O)O)[C@@H]4C=C(CC[C@H]4C(=C)C)C)O

InChI

InChI=1S/C43H60O4/c1-9-11-13-15-30-23-38(44)40(36-21-28(7)17-19-32(36)26(3)4)42(46)34(30)25-35-31(16-14-12-10-2)24-39(45)41(43(35)47)37-22-29(8)18-20-33(37)27(5)6/h21-24,32-33,36-37,44-47H,3,5,9-20,25H2,1-2,4,6-8H3/t32-,33-,36+,37+/m0/s1

InChIKey

UMJIRNQSAUOZKO-HEZKMHOLSA-N

Chemical Structure

2D Structure

CAS: 2699950-81-5

CID: 162659880

Formula: C43H60O4

MW: 640.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	640.9
XLogP3	13
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	14
Exact Mass	640.44916039
Monoisotopic Mass	640.44916039
Topological Polar Surface Area	80.9 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
TN11081-01	Cannabitwinol

Cannabitwinol

Chemical Information

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