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Herbicidal agent 9

CAT: 0931-TN10740-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TN10740-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
19467-61-9
Target
Others
Related Pathways
Others
Bioactivity
Herbicidal Agent 9 (compound 5) is a derivative of 23-spirostane with herbicidal properties. When used in combination with compound 6, it inhibits the growth of Arabidopsis roots, exhibiting an EC50 value of 6.89 μM.
Smiles
O[C@]12N(C(=O)[C@@](NC(=O)[C@H]3C=C4C=5C=6C(C[C@]4(N(C)C3)[H])=CNC6C=CC5)([C@@H](C)C)O1)[C@@]([C@H](CC)C)(C(=O)N7[C@]2(CCC7)[H])[H]
Molecular Formula
C32H41N5O5
Molecular Weight
575.698
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

beta-Ergocryptinine
CAS Number19467-61-9
PubChem CID76960023
IUPAC Name(6aR,9S)-N-[(1S,2S,4R,7S)-7-[(2S)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Molecular FormulaC32H41N5O5
Molecular Weight575.7
XLogP2.7
Topological Polar Surface Area118
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count42
Formal Charge0
Complexity1190
SMILES
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI
InChI=1S/C32H41N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20-,24+,25-,27-,31+,32-/m0/s1
InChIKey
YYWXOXLDOMRDHW-NKIAMHPASA-N
Chemical Structure
2D Structure
2D structure of beta-Ergocryptinine
CAS: 19467-61-9
CID: 76960023
Formula: C32H41N5O5
MW: 575.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight575.7
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass575.31076943
Monoisotopic Mass575.31076943
Topological Polar Surface Area118 Ų
Heavy Atom Count42
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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