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Odoratol

CAT: 1596-AR-T06068-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T06068-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16962-91-7
Molecular Formula
C30H50O4
Molecular Weight
474.73
API Name
Triterpenoids

Chemical Information

CID 101289702
CAS Number16962-91-7
PubChem CID101289702
IUPAC Name5-[(1R)-1-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,2-dimethyloxolane-3,4-diol
Molecular FormulaC30H50O4
Molecular Weight474.7
XLogP5.8
Topological Polar Surface Area69.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity862
SMILES
C[C@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)C5C(C(C(O5)(C)C)O)O
InChI
InChI=1S/C30H50O4/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/h9,17-19,21-25,31-33H,10-16H2,1-8H3/t17-,18+,19+,21+,22-,23?,24?,25?,28-,29+,30-/m1/s1
InChIKey
YOUXXTAYUXXFPG-SRPYFFJNSA-N
Chemical Structure
2D Structure
2D structure of CID 101289702
CAS: 16962-91-7
CID: 101289702
Formula: C30H50O4
MW: 474.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.7
XLogP35.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass474.37091007
Monoisotopic Mass474.37091007
Topological Polar Surface Area69.9 Ų
Heavy Atom Count34
Formal Charge0
Complexity862
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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