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Ajacusine

CAT: 0013-GTR19195790-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195790-01Size:25 mg
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Description
Ajacusine
CAS Number
66731-39-3
Smiles
CCN1CC2 (COC (=O) c3ccccc3N3C (=O) CC (C) C3=O) CCC (OC) C34C5CC6C (OC (=O) c7ccccc7) C5C (O) (CC6OC) C (O) (C (OC) C23) C14
Molecular Formula
C43H52N2O11
Molecular Weight
772.88
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

20-Ethyl-1alpha,6beta,16beta-trimethoxy-4-[[[2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl]oxy]methyl]aconitane-7,8,14alpha-triol 14-benzoate
CAS Number66731-39-3
PubChem CID73657044
IUPAC Name(4-benzoyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
Molecular FormulaC43H52N2O11
Molecular Weight772.9
XLogP2.7
Topological Polar Surface Area161
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Heavy Atom Count56
Formal Charge0
Complexity1600
SMILES
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C7=CC=CC=C7)OC)O)O)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C
InChI
InChI=1S/C43H52N2O11/c1-6-44-21-40(22-55-38(49)25-14-10-11-15-28(25)45-31(46)18-23(2)36(45)47)17-16-30(53-4)42-27-19-26-29(52-3)20-41(50,43(51,39(42)44)35(54-5)34(40)42)32(27)33(26)56-37(48)24-12-8-7-9-13-24/h7-15,23,26-27,29-30,32-35,39,50-51H,6,16-22H2,1-5H3
InChIKey
UTXPEZCSRQUREP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 20-Ethyl-1alpha,6beta,16beta-trimethoxy-4-[[[2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl]oxy]methyl]aconitane-7,8,14alpha-triol 14-benzoate
CAS: 66731-39-3
CID: 73657044
Formula: C43H52N2O11
MW: 772.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight772.9
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Exact Mass772.35711048
Monoisotopic Mass772.35711048
Topological Polar Surface Area161 Ų
Heavy Atom Count56
Formal Charge0
Complexity1600
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count14
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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