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Odoroside A

CAT: 0926-MAA73819-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-MAA73819-02Size:50 mg
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CAS Number
12738-19-1
MDL Number
MFCD01711021
Smiles
CC (C) N1CC (=C (C1=O) Br) Br
Molecular Formula
C30H46O7
Molecular Weight
518.7 g/mol
Controlled
No

Chemical Information

Odoroside A

Odoroside A has been reported in Daphnis nerii, Mandevilla pentlandiana, and Nerium oleander with data available.

CAS Number12738-19-1
PubChem CID44425145
IUPAC Name3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular FormulaC30H46O7
Molecular Weight518.7
XLogP3
Topological Polar Surface Area94.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count37
Formal Charge0
Complexity935
SMILES
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC)O
InChI
InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24-,26+,27+,28+,29-,30+/m1/s1
InChIKey
YBZZSZQZDODUAA-FNFYTULRSA-N
Chemical Structure
2D Structure
2D structure of Odoroside A
CAS: 12738-19-1
CID: 44425145
Formula: C30H46O7
MW: 518.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.7
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass518.32435380
Monoisotopic Mass518.32435380
Topological Polar Surface Area94.5 Ų
Heavy Atom Count37
Formal Charge0
Complexity935
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N7496-01Odoroside A
HY-123075Odoroside H

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