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2,6,16-Kauranetriol

CAT: 0013-GTR19182662Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182662Size:5 mg
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Description
2,6,16-Kauranetriol
CAS Number
41530-90-9
Smiles
[H][C@@]12CC[C@H]3C[C@]1 (C[C@@]3 (C) O) C[C@@H] (O) [C@]1 ([H]) C (C) (C) C[C@@H] (O) C[C@@]21C
Molecular Formula
C20H34O3
Molecular Weight
322.489
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

ent-Kaurane-2alpha,6alpha,16beta-triol
CAS Number41530-90-9
PubChem CID73554063
IUPAC Name(1S,4S,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol
Molecular FormulaC20H34O3
Molecular Weight322.5
XLogP3.1
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count23
Formal Charge0
Complexity517
SMILES
C[C@]12CC(CC([C@@H]1C(C[C@@]34[C@@H]2CC[C@H](C3)[C@@](C4)(C)O)O)(C)C)O
InChI
InChI=1S/C20H34O3/c1-17(2)8-13(21)9-18(3)15-6-5-12-7-20(15,11-19(12,4)23)10-14(22)16(17)18/h12-16,21-23H,5-11H2,1-4H3/t12-,13?,14?,15-,16+,18-,19+,20+/m1/s1
InChIKey
MGTDZPRNONHJLG-QMVVIZBCSA-N
Chemical Structure
2D Structure
2D structure of ent-Kaurane-2alpha,6alpha,16beta-triol
CAS: 41530-90-9
CID: 73554063
Formula: C20H34O3
MW: 322.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight322.5
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass322.25079494
Monoisotopic Mass322.25079494
Topological Polar Surface Area60.7 Ų
Heavy Atom Count23
Formal Charge0
Complexity517
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS57613442,6,16-Kauranetriol
HY-N16752,6,16-Kauranetriol 2-O-beta-D-allopyranoside
HY-N16442,16,19-Kauranetriol 2-O-β-D-allopyranoside
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RM-H040320-014--11β--3,17--2,2,4,6,6,16,16-
sc-496774Ethynyl Estradiol-2,4,9,6,6,16,16-d7
351973Ethynyl Estradiol-2,4,9,6,6,16,16-d7 (Major)
N661001Estren-3,17-dione-2,2,4,6,6,10,16,16-d8
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