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Dehydrobruceine A

CAT: 0926-YCA43547-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-YCA43547-02Size:10 mg
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CAS Number
73435-47-9
Smiles
CC1=C2CC3C45COC (C4C (C (=O) O3) OC (=O) CC (C) C) (C (C (C5C2 (C=C (C1=O) O) C) O) O) C (=O) OC
Molecular Formula
C26H32O11
Molecular Weight
520.5 g/mol
Controlled
No

Chemical Information

Dehydrobruceine A
CAS Number73435-47-9
PubChem CID44584513
IUPAC Namemethyl (1R,2S,3R,6R,13S,14R,15R,16S,17R)-11,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate
Molecular FormulaC26H32O11
Molecular Weight520.5
XLogP1.3
Topological Polar Surface Area166
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity1150
SMILES
CC1=C2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O)C)O)O)C(=O)OC
InChI
InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h8,10,14,17-21,27,30-31H,6-7,9H2,1-5H3/t14-,17-,18-,19-,20-,21+,24+,25-,26-/m1/s1
InChIKey
RHISAUJYNIABND-ADYUVLBCSA-N
Chemical Structure
2D Structure
2D structure of Dehydrobruceine A
CAS: 73435-47-9
CID: 44584513
Formula: C26H32O11
MW: 520.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight520.5
XLogP31.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass520.19446183
Monoisotopic Mass520.19446183
Topological Polar Surface Area166 Ų
Heavy Atom Count37
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N8257-01Dehydrobruceine A
MBS5817404Dehydrobruceine B

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