5α-Hydroxycostic acid

CAT: 0926-HFA18583-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-HFA18583-03Size:50 mg

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CAS Number

132185-83-2

MDL Number

MFCD20260447

Smiles

CC12CCCC (=C) C1 (CC (CC2) C (=C) C (=O) O) O

Molecular Formula

C15H22O3

Molecular Weight

250.33 g/mol

Controlled

Chemical Information

5alpha-Hydroxycostic acid

5alpha-Hydroxycostic acid has been reported in Aster himalaicus, Pluchea dioscoridis, and other organisms with data available.

CAS Number	132185-83-2
PubChem CID	14705651
IUPAC Name	2-[(2R,4aR,8aR)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
Molecular Formula	C15H22O3
Molecular Weight	250.33
XLogP	2.5
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	18
Formal Charge	0
Complexity	412

SMILES

C[C@]12CCCC(=C)[C@@]1(C[C@@H](CC2)C(=C)C(=O)O)O

InChI

InChI=1S/C15H22O3/c1-10-5-4-7-14(3)8-6-12(9-15(10,14)18)11(2)13(16)17/h12,18H,1-2,4-9H2,3H3,(H,16,17)/t12-,14-,15-/m1/s1

InChIKey

UEQIFFFWXPAQCB-BPLDGKMQSA-N

Chemical Structure

2D Structure

CAS: 132185-83-2

CID: 14705651

Formula: C15H22O3

MW: 250.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	250.33
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	250.15689456
Monoisotopic Mass	250.15689456
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	412
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