Dehydrotrametenolic acid

CAT: 1407-AB1145Size: 20 mgDry Ice: NoHazardous: No

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CAT#:1407-AB1145Size:20 mg

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CAS Number

29220-16-4

Purity

98% (HPLC)

Molecular Formula

C30H46O3

Molecular Weight

454.695

Chemical Information

Dehydrotrametenolic Acid

3-Dehydrotrametenolic acid has been reported in Wolfiporia cocos with data available.

CAS Number	29220-16-4
PubChem CID	15391340
IUPAC Name	(2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
Molecular Formula	C30H46O3
Molecular Weight	454.7
XLogP	7.2
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	33
Formal Charge	0
Complexity	904

SMILES

CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C

InChI

InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,14,20-21,24-25,31H,8,10,12-13,15-18H2,1-7H3,(H,32,33)/t20-,21-,24+,25+,28-,29-,30+/m1/s1

InChIKey

QFPLAAZRZNKRRY-GIICLEHTSA-N

Chemical Structure

2D Structure

CAS: 29220-16-4

CID: 15391340

Formula: C30H46O3

MW: 454.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	454.7
XLogP3	7.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	454.34469533
Monoisotopic Mass	454.34469533
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	904
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
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
GTR19160390-01	Dehydrotrametenolic acid
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Dehydrotrametenolic acid

Chemical Information

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