Ajacusine

CAT: 0931-T29783-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T29783-02Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

66731-39-3

Target

Others

Related Pathways

Others

Bioactivity

Ajacusine is a biochemical.

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

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

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 Number	66731-39-3
PubChem CID	73657044
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 Formula	C43H52N2O11
Molecular Weight	772.9
XLogP	2.7
Topological Polar Surface Area	161
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	12
Heavy Atom Count	56
Formal Charge	0
Complexity	1600

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

CAS: 66731-39-3

CID: 73657044

Formula: C43H52N2O11

MW: 772.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	772.9
XLogP3	2.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	12
Exact Mass	772.35711048
Monoisotopic Mass	772.35711048
Topological Polar Surface Area	161 Å²
Heavy Atom Count	56
Formal Charge	0
Complexity	1600
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	14
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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