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Nodularin

CAT: 0926-FN73139-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-FN73139-02Size:2 mg
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CAS Number
118399-22-7
MDL Number
MFCD16659855
Smiles
C/C=C\1/C (=O) N[C@H] ([C@@H] (C (=O) N[C@H] (C (=O) N[C@H] ([C@@H] (C (=O) N[C@H] (CCC (=O) N1C) C (=O) O) C) /C=C/C (=C/[C@H] (C) [C@H] (CC2=CC=CC=C2) OC) /C) CCCN=C (N) N) C) C (=O) O
Molecular Formula
C41H60N8O10
Molecular Weight
824.96 g/mol
Controlled
No

Chemical Information

Nodularin R

Nodularin is an ether.

CAS Number118399-22-7
PubChem CID14217092
IUPAC Name(2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
Molecular FormulaC41H60N8O10
Molecular Weight825.0
XLogP1.7
Topological Polar Surface Area285
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Heavy Atom Count59
Formal Charge0
Complexity1620
SMILES
C/C=C\1/C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C)C(=O)O
InChI
InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1
InChIKey
IXBQSRWSVIBXNC-HSKGSTCASA-N
Chemical Structure
2D Structure
2D structure of Nodularin R
CAS: 118399-22-7
CID: 14217092
Formula: C41H60N8O10
MW: 825.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight825.0
XLogP31.7
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Exact Mass824.44324014
Monoisotopic Mass824.44324014
Topological Polar Surface Area285 Ų
Heavy Atom Count59
Formal Charge0
Complexity1620
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

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HY-P2040Nodularin
170023Nodularin (in ethanol)
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165634Nodularin discontinued. See 170023
EL2024-05Congener-Independent Microcystin/Nodularin ELISA Kit (Compatible with USEPA Method 546)
460839Nodularin-R (NRC Certified Calibration Solution) Concentration: 12.4 μmol/L of NODR in aqueous Methanol (1:1 v/v)

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