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Barbinine

CAT: 0931-TN10262-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TN10262-02Size:50 mg
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CAS Number
123497-99-4
Bioactivity
Barbinine is a diterpene alkaloid known for its antibacterial, antioxidant, anti-inflammatory, and antitumor activities. [Barbinine] is derived from plants.
Smiles
O(C)[C@@H]1[C@@]23[C@]4([C@](COC(=O)C5=C(C=CC=C5)N6C(=O)C[C@H](C)C6=O)(CN(CC)[C@@]2([C@](O)([C@H]4OC)[C@]7(O)[C@@]8([C@]3(C[C@@](C8=O)([C@@H](OC)C7)[H])[H])[H])[H])CC1)[H]
Molecular Formula
C36H46N2O10
Molecular Weight
666.758
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Barbinine

Barbinine is a diterpene alkaloid that is a phytotoxin produced by several Delphinium species. It has a role as a phytotoxin. It is a diterpene alkaloid, an ether, a tertiary alcohol, a dicarboximide, a benzoate ester, an organic heteropolycyclic compound, a pyrrolidinone and a tertiary amino compound. It derives from a hydride of an aconitane.

CAS Number123497-99-4
PubChem CID441711
IUPAC Name[(1S,2R,3S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
Molecular FormulaC36H46N2O10
Molecular Weight666.8
XLogP0.3
Topological Polar Surface Area152
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count48
Formal Charge0
Complexity1410
SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5C6=O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C
InChI
InChI=1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,28+,29-,32?,33-,34+,35-,36+/m0/s1
InChIKey
VBFGMIUWGBSAGV-UCFHPTPSSA-N
Chemical Structure
2D Structure
2D structure of Barbinine
CAS: 123497-99-4
CID: 441711
Formula: C36H46N2O10
MW: 666.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight666.8
XLogP30.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass666.31524567
Monoisotopic Mass666.31524567
Topological Polar Surface Area152 Ų
Heavy Atom Count48
Formal Charge0
Complexity1410
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19256059-01Barbinine

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