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Odoratone

CAT: 1596-AR-T06072-05Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-T06072-05Size:150
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16962-90-6
Molecular Formula
C30H48O4
Molecular Weight
472.71
API Name
Triterpenoids

Chemical Information

Odoratone

CID 76311433 has been reported in Azadirachta indica, Entandrophragma candollei, and Cedrela fissilis with data available.

CAS Number16962-90-6
PubChem CID76311433
IUPAC Name(5R,9R,10R,13S,14S,17S)-17-[(1R)-1-[(2R,3R,4S)-3,4-dihydroxy-5,5-dimethyloxolan-2-yl]ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC30H48O4
Molecular Weight472.7
XLogP5.5
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity903
SMILES
C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)[C@@H]5[C@@H]([C@@H](C(O5)(C)C)O)O
InChI
InChI=1S/C30H48O4/c1-17(24-23(32)25(33)27(4,5)34-24)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25,32-33H,10-16H2,1-8H3/t17-,18+,19+,21+,23+,24-,25+,28-,29+,30-/m1/s1
InChIKey
QVEUBDDZMCFHNJ-BZXSMNKYSA-N
Chemical Structure
2D Structure
2D structure of Odoratone
CAS: 16962-90-6
CID: 76311433
Formula: C30H48O4
MW: 472.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.7
XLogP35.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass472.35526001
Monoisotopic Mass472.35526001
Topological Polar Surface Area66.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity903
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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