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ACV 1

CAT: 0931-TP2213-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2213-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
740980-24-9
Target
Others
Related Pathways
Others
Bioactivity
Neuronal nicotinic receptor antagonist
Smiles
CC[C@]([C@@](/N=C(O)/[C@](/N=C(O)\[C@]1([H])CCCN12)([H])CCC(O)=O)([H])/C(O)=N/[C@@](C(O)=N)([H])CSSC[C@@](N=C(O)[C@](/N=C(O)\CN)([H])CSSC[C@@](/N=C(O)\[C@](/N=C(O)\[C@]3([H])CCCN34)([H])CCCNC(N)=N)([H])/C(O)=N/[C@@](/C(O)=N/[C@@](/C(O)=N/[C@@](/C(O)=N/[C@
Molecular Formula
C71H103N23O25S4
Molecular Weight
1806.98
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

alpha-Conotoxin VC 1.1
CAS Number740980-24-9
PubChem CID90488812
IUPAC Name3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-30-(2-amino-2-oxoethyl)-9-[(2S)-butan-2-yl]-36-(3-carbamimidamidopropyl)-6-carbamoyl-24,45-bis(carboxymethyl)-48-(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-21-(1H-imidazol-4-ylmethyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-12-yl]propanoic acid
Molecular FormulaC71H103N23O25S4
Molecular Weight1807.0
XLogP-10.6
Topological Polar Surface Area875
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count32
Rotatable Bond Count24
Heavy Atom Count123
Formal Charge0
Complexity3860
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N2)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N1)CCC(=O)O)CC5=CNC=N5)CC(=O)O)CC6=CC=C(C=C6)O)CC(=O)N)CCCNC(=N)N)CC(=O)O)CO)C(=O)N
InChI
InChI=1S/C71H103N23O25S4/c1-3-32(2)55-68(117)89-44(56(74)105)27-120-122-30-47-65(114)88-43(26-95)62(111)87-42(23-54(103)104)70(119)94-18-6-8-48(94)66(115)81-36(7-4-16-78-71(75)76)57(106)90-46(29-123-121-28-45(63(112)91-47)80-51(98)24-72)64(113)84-39(21-50(73)97)60(109)83-38(19-33-10-12-35(96)13-11-33)59(108)85-40(22-53(101)102)61(110)86-41(20-34-25-77-31-79-34)69(118)93-17-5-9-49(93)67(116)82-37(58(107)92-55)14-15-52(99)100/h10-13,25,31-32,36-49,55,95-96H,3-9,14-24,26-30,72H2,1-2H3,(H2,73,97)(H2,74,105)(H,77,79)(H,80,98)(H,81,115)(H,82,116)(H,83,109)(H,84,113)(H,85,108)(H,86,110)(H,87,111)(H,88,114)(H,89,117)(H,90,106)(H,91,112)(H,92,107)(H,99,100)(H,101,102)(H,103,104)(H4,75,76,78)/t32-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-/m0/s1
InChIKey
KJQOYUHYAZGPIZ-PIJHVLQJSA-N
Chemical Structure
2D Structure
2D structure of alpha-Conotoxin VC 1.1
CAS: 740980-24-9
CID: 90488812
Formula: C71H103N23O25S4
MW: 1807.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1807.0
XLogP3-10.6
Hydrogen Bond Donor Count25
Hydrogen Bond Acceptor Count32
Rotatable Bond Count24
Exact Mass1805.6378306
Monoisotopic Mass1805.6378306
Topological Polar Surface Area875 Ų
Heavy Atom Count123
Formal Charge0
Complexity3860
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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