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De-N-methylpamamycin-593B

CAT: 0013-GTR19255498-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19255498-01Size:10 mg
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Description
De-N-methylpamamycin-593B is a 16-membered macrocyclic dilactone with the ability to induce aerial hyphae.
CAS Number
226722-70-9
Field of Research
Infectious Disease & Virology
Smiles
C (C) [C@@H]1[C@@]2 (O[C@@] (CC2) (C[C@] ([C@H] (C) [C@@]3 (O[C@H] (C[C@@H] (CCC) NC) CC3) [H]) (OC (=O) [C@@H] (C) [C@@]4 (O[C@] (C[C@H] (CCC) OC1=O) (CC4) [H]) [H]) [H]) [H]) [H]
Molecular Formula
C34H59NO7
Molecular Weight
593.84
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

De-N-methylpamamycin-593B

De-N-methylpamamycin-593B is a macrolide.

CAS Number226722-70-9
PubChem CID10722193
IUPAC Name(1R,2R,5S,7S,10R,11S,14R,16S)-2-ethyl-11-methyl-14-[(1R)-1-[(2R,5S)-5-[(2R)-2-(methylamino)pentyl]oxolan-2-yl]ethyl]-5-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
Molecular FormulaC34H59NO7
Molecular Weight593.8
XLogP6.7
Topological Polar Surface Area92.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count42
Formal Charge0
Complexity854
SMILES
CCC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O1)CC)[C@H](C)[C@H]4CC[C@H](O4)C[C@@H](CCC)NC)C
InChI
InChI=1S/C34H59NO7/c1-7-10-23(35-6)18-25-12-15-29(38-25)21(4)32-20-27-14-17-31(40-27)28(9-3)34(37)41-24(11-8-2)19-26-13-16-30(39-26)22(5)33(36)42-32/h21-32,35H,7-20H2,1-6H3/t21-,22+,23-,24+,25+,26+,27+,28-,29-,30-,31-,32-/m1/s1
InChIKey
GWAGFXWDWGTKCD-MTQGVLOASA-N
Chemical Structure
2D Structure
2D structure of De-N-methylpamamycin-593B
CAS: 226722-70-9
CID: 10722193
Formula: C34H59NO7
MW: 593.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight593.8
XLogP36.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass593.42915322
Monoisotopic Mass593.42915322
Topological Polar Surface Area92.3 Ų
Heavy Atom Count42
Formal Charge0
Complexity854
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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