12-O-Methylcarnosic acid

CAT: 0127-BUP03084-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP03084-01Size:1 mg

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CAS Number

62201-71-2

Purity

=98%

Smiles

[H][C@@]12CCc3cc(C(C)C)c(OC)c(O)c3[C@]1(CCCC2(C)C)C(O)=O

Chemical Information

12-Methoxycarnosic Acid

12-O-Methylcarnosic acid has been reported in Salvia officinalis, Thymus, and other organisms with data available.

CAS Number	62201-71-2
PubChem CID	9974918
IUPAC Name	(4aR,10aS)-5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
Molecular Formula	C21H30O4
Molecular Weight	346.5
XLogP	5.2
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	25
Formal Charge	0
Complexity	514

SMILES

CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)OC

InChI

InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(23)24)16(13)17(22)18(14)25-5/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15-,21+/m0/s1

InChIKey

QQNSARJGBPMQDI-YCRPNKLZSA-N

Chemical Structure

2D Structure

CAS: 62201-71-2

CID: 9974918

Formula: C21H30O4

MW: 346.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	346.5
XLogP3	5.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	346.21440943
Monoisotopic Mass	346.21440943
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	514
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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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Catalog	Name
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