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Chemical structure of TPU-0037C

GC45069

TPU-0037C

Also known as 2-[21-[1-[(E)-(2,4-dioxopyrrolidin-3-ylidene)-hydroxymethyl]-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-11,17,19-trimethylhenicosa-4,8,12,16-tetraenyl]pyrrolidine-1-carboximidamide

TPU-0037C is a metabolite of the marine actinomycete S

ChemicalCAS485815-61-0MW825.1FormulaC46H72N4O9
CAS number
485815-61-0
Molecular weight
825.1
Formula
C46H72N4O9
Solubility
DMF： Soluble,DMSO： Soluble,Ethanol： Soluble,Methanol： Soluble
InChIKey
ABOXJBHGJDKUNW-PBQIVMRASA-N
Catalogue number
GC45069
Brand
GLPBIO
Computed properties PubChem CID 177843941 · XLogP 4.1 · TPSA 241 Ų · H-bond donors 10
XLogP
4.1
TPSA
241 Ų
H-bond donors
10
H-bond acceptors
10
Rotatable bonds
20
Heavy atoms
59

SMILES CC1=CC2C(CCCC2O)C(C1CCC(C)C(C(=CCC(C=CC(C)C(C=CCC(C=CCC(CC3CCCN3C(=N)N)O)O)O)O)C)O)(C)/C(=C\4/C(=O)CNC4=O)/O

Computed descriptors from PubChem (CID 177843941), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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