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Chelidimerine

CAT: 0931-TN3631-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN3631-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
39110-99-1
Target
Others
Related Pathways
Others
Bioactivity
Chelidimerine is a natural product for research related to life sciences. The catalog number is TN3631 and the CAS number is 39110-99-1.
Smiles
C(C(C[C@@H]1C=2C(C=3C(N1C)=C4C(=CC3)C=C5C(=C4)OCO5)=CC=C6C2OCO6)=O)[C@H]7C=8C(C=9C(N7C)=C%10C(=CC9)C=C%11C(=C%10)OCO%11)=CC=C%12C8OCO%12
Molecular Formula
C43H32N2O9
Molecular Weight
720.72
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Chelidimerine

Chelidimerine has been reported in Chelidonium majus with data available.

CAS Number39110-99-1
PubChem CID190990
IUPAC Name1-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]-3-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)propan-2-one
Molecular FormulaC43H32N2O9
Molecular Weight720.7
XLogP7.7
Topological Polar Surface Area97.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count54
Formal Charge0
Complexity1330
SMILES
CN1[C@H](C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CC(=O)CC7C8=C(C=CC9=C8OCO9)C1=C(N7C)C2=CC3=C(C=C2C=C1)OCO3
InChI
InChI=1S/C43H32N2O9/c1-44-30(38-24(7-9-32-42(38)53-19-47-32)26-5-3-21-11-34-36(51-17-49-34)15-28(21)40(26)44)13-23(46)14-31-39-25(8-10-33-43(39)54-20-48-33)27-6-4-22-12-35-37(52-18-50-35)16-29(22)41(27)45(31)2/h3-12,15-16,30-31H,13-14,17-20H2,1-2H3/t30-,31?/m0/s1
InChIKey
NIQFOSSBJJDEES-FSRLHOSWSA-N
Chemical Structure
2D Structure
2D structure of Chelidimerine
CAS: 39110-99-1
CID: 190990
Formula: C43H32N2O9
MW: 720.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight720.7
XLogP37.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass720.21078060
Monoisotopic Mass720.21078060
Topological Polar Surface Area97.4 Ų
Heavy Atom Count54
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5787050Chelidimerine

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