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Carpaine

CAT: 0127-BUP24015-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP24015-04Size:25 mg
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CAS Number
3463-92-1
MDL Number
MFCD09837908
Purity
≥98%
Smiles
C[C@H]1[C@@]2 (CC[C@] (N1) (CCCCCCCC (=O) O[C@@]3 ([C@H] (C) N[C@] (CCCCCCCC (=O) O2) (CC3) [H]) [H]) [H]) [H]

Chemical Information

Carpaine

Carpaine is an alkaloid that forms a major component of the papaya leaves and has been shown to exhibit cardiovascular effects. It has a role as a cardiovascular drug and a plant metabolite. It is a macrodiolide and an alkaloid.

CAS Number3463-92-1
PubChem CID442630
IUPAC Name(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione
Molecular FormulaC28H50N2O4
Molecular Weight478.7
XLogP6.3
Topological Polar Surface Area76.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count34
Formal Charge0
Complexity561
SMILES
C[C@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C
InChI
InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1
InChIKey
AMSCMASJCYVAIF-QCVMBYIASA-N
Chemical Structure
2D Structure
2D structure of Carpaine
CAS: 3463-92-1
CID: 442630
Formula: C28H50N2O4
MW: 478.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.7
XLogP36.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass478.37705808
Monoisotopic Mass478.37705808
Topological Polar Surface Area76.7 Ų
Heavy Atom Count34
Formal Charge0
Complexity561
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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