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1,4,7-Eudesmanetriol

CAT: 0926-VFA40002-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-VFA40002-01Size:5 mg
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CAS Number
145400-02-8
MDL Number
MFCD17214908
Smiles
CC (C) C1 (CCC2 (C (CCC (C2C1) (C) O) O) C) O
Molecular Formula
C15H28O3
Molecular Weight
256.38 g/mol
Controlled
No

Chemical Information

1,4,7-Eudesmanetriol

1beta,4beta,7alpha-trihydroxyeudesmane is a eudesmane sesquiterpenoid that is eudesmane carrying three hydroxy substituents at positions 1, 4 and 7. It has a role as a plant metabolite. It is a triol and a eudesmane sesquiterpenoid.

CAS Number145400-02-8
PubChem CID101634632
IUPAC Name(1R,4S,4aR,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol
Molecular FormulaC15H28O3
Molecular Weight256.38
XLogP1.9
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count18
Formal Charge0
Complexity330
SMILES
CC(C)[C@@]1(CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O)C)O
InChI
InChI=1S/C15H28O3/c1-10(2)15(18)8-7-13(3)11(9-15)14(4,17)6-5-12(13)16/h10-12,16-18H,5-9H2,1-4H3/t11-,12-,13-,14+,15+/m1/s1
InChIKey
HZQODNRPUJAVLV-ZSAUSMIDSA-N
Chemical Structure
2D Structure
2D structure of 1,4,7-Eudesmanetriol
CAS: 145400-02-8
CID: 101634632
Formula: C15H28O3
MW: 256.38
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight256.38
XLogP31.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass256.20384475
Monoisotopic Mass256.20384475
Topological Polar Surface Area60.7 Ų
Heavy Atom Count18
Formal Charge0
Complexity330
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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AR-G01034-011,4,7,10-tetrabenzyl-1,4,7,10-tetraazacyclododecane
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