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Salinamide B

CAT: 0926-CGA34023-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-CGA34023-02Size:10 mg
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CAS Number
152340-23-3
Smiles
CCC (C) C1C (=O) NC2C3=CC=C (C=C3) OC (C (C=CC (=O) NCC (=O) OCC (C (=O) OC (C (C (=O) N1) NC (=O) C (C) C (C (C) C) O) C) NC (=O) C (NC (=O) C (N (C2=O) C) CC4=CC=CC=C4) C (C) O) (CCl) O) C
Molecular Formula
C51H70ClN7O15
Molecular Weight
1,056.6 g/mol
Controlled
No

Chemical Information

Salinamide B

Salinamide B is a cyclodepsipeptide.

CAS Number152340-23-3
PubChem CID22953478
IUPAC Name(2S,3S)-N-[(1R,7S,8S,9Z,17R,20S,21R,24S,29R,32S)-29-benzyl-24-[(2R)-butan-2-yl]-8-(chloromethyl)-8-hydroxy-32-[(1S)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide
Molecular FormulaC51H70ClN7O15
Molecular Weight1056.6
XLogP3.7
Topological Polar Surface Area317
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count10
Heavy Atom Count74
Formal Charge0
Complexity2020
SMILES
CC[C@@H](C)[C@H]1C(=O)N[C@@H]2C3=CC=C(C=C3)O[C@H]([C@@](/C=C\C(=O)NCC(=O)OC[C@H](C(=O)O[C@H]([C@H](C(=O)N1)NC(=O)[C@@H](C)[C@H](C(C)C)O)C)NC(=O)[C@@H](NC(=O)[C@H](N(C2=O)C)CC4=CC=CC=C4)[C@H](C)O)(CCl)O)C
InChI
InChI=1S/C51H70ClN7O15/c1-10-27(4)39-46(66)58-42-33-16-18-34(19-17-33)74-31(8)51(71,25-52)21-20-37(61)53-23-38(62)72-24-35(50(70)73-30(7)41(48(68)55-39)57-44(64)28(5)43(63)26(2)3)54-47(67)40(29(6)60)56-45(65)36(59(9)49(42)69)22-32-14-12-11-13-15-32/h11-21,26-31,35-36,39-43,60,63,71H,10,22-25H2,1-9H3,(H,53,61)(H,54,67)(H,55,68)(H,56,65)(H,57,64)(H,58,66)/b21-20-/t27-,28+,29+,30+,31+,35-,36-,39+,40+,41-,42-,43+,51-/m1/s1
InChIKey
MXWLREHUFSKYRH-CHKOLDIQSA-N
Chemical Structure
2D Structure
2D structure of Salinamide B
CAS: 152340-23-3
CID: 22953478
Formula: C51H70ClN7O15
MW: 1056.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1056.6
XLogP33.7
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count10
Exact Mass1055.4618422
Monoisotopic Mass1055.4618422
Topological Polar Surface Area317 Ų
Heavy Atom Count74
Formal Charge0
Complexity2020
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS5775905Salinamide A

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