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Bryonolol

CAT: 0926-PBA76550-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-PBA76550-02Size:25 mg
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CAS Number
39765-50-9
Smiles
CCCCCOC1=CC=CC=C1C (=O) C
Molecular Formula
C30H50O2
Molecular Weight
442.70 g/mol
Controlled
No

Chemical Information

Bryonolol

Bryonolol has been reported in Lagenaria siceraria, Trichosanthes cucumeroides, and other organisms with data available.

CAS Number39765-50-9
PubChem CID15756408
IUPAC Name(3S,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol
Molecular FormulaC30H50O2
Molecular Weight442.7
XLogP7.3
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count32
Formal Charge0
Complexity827
SMILES
C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)CO
InChI
InChI=1S/C30H50O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h22-24,31-32H,8-19H2,1-7H3/t22-,23+,24-,26+,27+,28+,29+,30-/m0/s1
InChIKey
ZTFHGNGMNAIRAI-QWNCWLTKSA-N
Chemical Structure
2D Structure
2D structure of Bryonolol
CAS: 39765-50-9
CID: 15756408
Formula: C30H50O2
MW: 442.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.7
XLogP37.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass442.381080833
Monoisotopic Mass442.381080833
Topological Polar Surface Area40.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity827
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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