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Asterinin D

CAT: 0926-NGA13631-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-NGA13631-01Size:10 mg
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CAS Number
163136-31-0
Smiles
CCC (C (=O) NC (CO) C (=O) NC (CC (=O) NC (CC) C (=O) O) C1=CC=CC=C1) NC (=O) C2=CC=CN2
Molecular Formula
C25H33N5O7
Molecular Weight
515.6 g/mol
Controlled
No

Chemical Information

Asterinin D

Asterinin D has been reported in Aster tataricus with data available.

CAS Number163136-31-0
PubChem CID164513
IUPAC Name2-[[3-[[3-hydroxy-2-[2-(1H-pyrrole-2-carbonylamino)butanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid
Molecular FormulaC25H33N5O7
Molecular Weight515.6
XLogP0.6
Topological Polar Surface Area190
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Heavy Atom Count37
Formal Charge0
Complexity802
SMILES
CCC(C(=O)NC(CO)C(=O)NC(CC(=O)NC(CC)C(=O)O)C1=CC=CC=C1)NC(=O)C2=CC=CN2
InChI
InChI=1S/C25H33N5O7/c1-3-16(28-23(34)18-11-8-12-26-18)22(33)30-20(14-31)24(35)29-19(15-9-6-5-7-10-15)13-21(32)27-17(4-2)25(36)37/h5-12,16-17,19-20,26,31H,3-4,13-14H2,1-2H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)(H,36,37)
InChIKey
MSWRFBPAGLGJCX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Asterinin D
CAS: 163136-31-0
CID: 164513
Formula: C25H33N5O7
MW: 515.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight515.6
XLogP30.6
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Exact Mass515.23799841
Monoisotopic Mass515.23799841
Topological Polar Surface Area190 Ų
Heavy Atom Count37
Formal Charge0
Complexity802
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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