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28-Nor Brassinolide-d3

CAT: 0572-TRC-N661282-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N661282-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
313350-52-6
Hazard Statement
No Data Available
Smiles
[2H]C([2H])([2H])C(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
Molecular Formula
C27 D3 H43 O6
Molecular Weight
469.669
InChI
InChI=1S/C27H46O6/c1-14(2)10-22(29)24(31)15(3)17-6-7-18-16-13-33-25(32)20-11-21(28)23(30)12-27(20,5)19(16)8-9-26(17,18)4/h14-24,28-31H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,26+,27+/m0/s1/i1D3/t14?,15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,26+,27+
Additionnal Information
IUPAC name: (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R)-7,7,7-trideuterio-3,4-dihydroxy-6-methylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
Shipping Conditions
Room Temperature

Chemical Information

28-Nor Brassinolide-d3
CAS Number313350-52-6
PubChem CID162640876
IUPAC Name(1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-2,16-dimethyl-15-[(2S,3R,4R)-7,7,7-trideuterio-3,4-dihydroxy-6-methylheptan-2-yl]-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
Molecular FormulaC27H46O6
Molecular Weight469.7
XLogP4.4
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity725
SMILES
[2H]C([2H])([2H])C(C)C[C@H]([C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)O)O
InChI
InChI=1S/C27H46O6/c1-14(2)10-22(29)24(31)15(3)17-6-7-18-16-13-33-25(32)20-11-21(28)23(30)12-27(20,5)19(16)8-9-26(17,18)4/h14-24,28-31H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,26+,27+/m0/s1/i1D3/t14?,15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,26+,27+
InChIKey
CJNLSQRTIXIHGW-BTEZCADBSA-N
Chemical Structure
2D Structure
2D structure of 28-Nor Brassinolide-d3
CAS: 313350-52-6
CID: 162640876
Formula: C27H46O6
MW: 469.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.7
XLogP34.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass469.34826942
Monoisotopic Mass469.34826942
Topological Polar Surface Area107 Ų
Heavy Atom Count33
Formal Charge0
Complexity725
Isotope Atom Count3
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
421463-0128-Nor Brassinolide-d3
285325-0128-Nor brassinolide
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421396-01(22RS,23RS) -28-Homo Brassinolide
421398(22S,23S) -28-Homo Brassinolide
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