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Pseudostellarin B

CAT: 0013-GTR19243020-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19243020-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Pseudostellarin B is a cyclic peptide natural product utilized in life science research. It has been studied in vitro for its potential bioactivities, including cytotoxicity assays, making it relevant for pharmacological and biochemical investigations.
CAS Number
156430-21-6
Smiles
O=C1N2[C@] (C (=O) N[C@@H] (CC3=CC=CC=C3) C (=O) NCC (=O) N[C@@] ([C@H] (CC) C) (C (=O) NCC (=O) NCC (=O) NCC (=O) N4[C@]1 (CCC4) [H]) [H]) (CCC2) [H]
Molecular Formula
C33H46N8O8
Molecular Weight
682.78
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Pseudostellarin B

Pseudostellarin B has been reported in Pseudostellaria heterophylla with data available.

CAS Number156430-21-6
PubChem CID10078303
IUPAC Name(3S,18S,24S,27S)-24-benzyl-18-[(2S)-butan-2-yl]-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone
Molecular FormulaC33H46N8O8
Molecular Weight682.8
XLogP-0.1
Topological Polar Surface Area215
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count49
Formal Charge0
Complexity1270
SMILES
CC[C@H](C)[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N1)CC4=CC=CC=C4
InChI
InChI=1S/C33H46N8O8/c1-3-20(2)29-32(48)37-17-26(43)34-16-25(42)35-19-28(45)40-13-8-12-24(40)33(49)41-14-7-11-23(41)31(47)38-22(15-21-9-5-4-6-10-21)30(46)36-18-27(44)39-29/h4-6,9-10,20,22-24,29H,3,7-8,11-19H2,1-2H3,(H,34,43)(H,35,42)(H,36,46)(H,37,48)(H,38,47)(H,39,44)/t20-,22-,23-,24-,29-/m0/s1
InChIKey
QFUNIUYCQLWNMO-BHUZBVAGSA-N
Chemical Structure
2D Structure
2D structure of Pseudostellarin B
CAS: 156430-21-6
CID: 10078303
Formula: C33H46N8O8
MW: 682.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight682.8
XLogP3-0.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass682.34386046
Monoisotopic Mass682.34386046
Topological Polar Surface Area215 Ų
Heavy Atom Count49
Formal Charge0
Complexity1270
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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