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Unguisin E

CAT: 0013-GTR19227962-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19227962-02Size:2 mg
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Description
Unguisin E (CAS 1354514-75-2) is a natural product suitable for use as an analytical reference standard. It is utilized in research, including in vitro studies, to investigate the biological activities of fungal metabolites.
CAS Number
1354514-75-2
Smiles
CC (C) C1NC (=O) C (C) NC (=O) CCCNC (=O) C (Cc2c[nH]c3ccccc23) NC (=O) C (C) NC (=O) C (NC (=O) C (NC1=O) C (C) c1ccccc1) C (C) C
Molecular Formula
C41H56N8O7
Molecular Weight
772.948
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(1-phenylethyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone

3-(1h-indol-3-ylmethyl)-6,18-dimethyl-12-(1-phenylethyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone is a cyclic peptide.

CAS Number1354514-75-2
PubChem CID23986017
IUPAC Name3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(1-phenylethyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
Molecular FormulaC41H56N8O7
Molecular Weight772.9
XLogP3.6
Topological Polar Surface Area219
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count56
Formal Charge0
Complexity1400
SMILES
CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCC(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C)C(C)C4=CC=CC=C4)C(C)C
InChI
InChI=1S/C41H56N8O7/c1-22(2)33-39(54)45-26(7)36(51)46-31(20-28-21-43-30-17-12-11-16-29(28)30)38(53)42-19-13-18-32(50)44-25(6)37(52)47-34(23(3)4)40(55)49-35(41(56)48-33)24(5)27-14-9-8-10-15-27/h8-12,14-17,21-26,31,33-35,43H,13,18-20H2,1-7H3,(H,42,53)(H,44,50)(H,45,54)(H,46,51)(H,47,52)(H,48,56)(H,49,55)
InChIKey
NZNSTOHSZZLSNP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(1-phenylethyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CAS: 1354514-75-2
CID: 23986017
Formula: C41H56N8O7
MW: 772.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight772.9
XLogP33.6
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass772.42719616
Monoisotopic Mass772.42719616
Topological Polar Surface Area219 Ų
Heavy Atom Count56
Formal Charge0
Complexity1400
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count7
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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