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Methyl 7α,15-dihydroxydehydroabietate

CAT: 0013-GTR19180107Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19180107Size:5 mg
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Description
Methyl 7α,15-dihydroxydehydroabietate
CAS Number
155205-65-5
Smiles
COC (=O) [C@]1 (C) CCC[C@@]2 (C) [C@H]1C[C@@H] (O) c1cc (ccc21) C (C) (C) O
Molecular Formula
C21H30O4
Molecular Weight
346.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Methyl 7,15-dihydroxydehydroabietate

methyl (1R,4aS,9R,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has been reported in Pinus yunnanensis with data available.

CAS Number155205-65-5
PubChem CID91895316
IUPAC Namemethyl (1R,4aS,9R,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Molecular FormulaC21H30O4
Molecular Weight346.5
XLogP3.2
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity530
SMILES
C[C@]12CCC[C@@]([C@@H]1C[C@H](C3=C2C=CC(=C3)C(C)(C)O)O)(C)C(=O)OC
InChI
InChI=1S/C21H30O4/c1-19(2,24)13-7-8-15-14(11-13)16(22)12-17-20(15,3)9-6-10-21(17,4)18(23)25-5/h7-8,11,16-17,22,24H,6,9-10,12H2,1-5H3/t16-,17-,20-,21-/m1/s1
InChIKey
MRTXWRPVFGYIEY-DEPWHIHDSA-N
Chemical Structure
2D Structure
2D structure of Methyl 7,15-dihydroxydehydroabietate
CAS: 155205-65-5
CID: 91895316
Formula: C21H30O4
MW: 346.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.5
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass346.21440943
Monoisotopic Mass346.21440943
Topological Polar Surface Area66.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity530
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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