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Satavaptan fumarate

CAT: 0931-T24759-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T24759-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
185913-79-5
Target
Others
Related Pathways
Others
Bioactivity
Satavaptan fumarate is a selective antagonist of the non-peptide vasopressin V2 receptor.
Smiles
OC(=O)\C=C\C(O)=O.CCOc1ccc2N(C(=O)[C@@]3(CC[C@@H](CC3)OCCN3CCOCC3)c2c1)S(=O)(=O)c1ccc(cc1OC)C(=O)NC(C)(C)C |wU:18.33,wD:21.23,(-3.08,-1.33,;-1.54,-1.33,;-.77,-2.67,;-.77,,;.77,,;1.54,1.33,;.77,2.67,;3.08,1.33,;9.13,7.09,;9.67,5.64,;11.19,5.39,;11.72,3.94,;10.74,2.76,;11.28,1.31,;12.79,1.05,;13.62,-.25,;15.11,.14,;16.3,-.85,;15.21,1.67,;15.14,3.21,;16.45,4.04,;17.81,3.32,;17.87,1.78,;16.57,.96,;19.11,4.15,;20.47,3.43,;21.78,4.26,;21.71,5.8,;20.35,6.51,;20.28,8.05,;21.58,8.87,;22.95,8.16,;23.01,6.62,;13.78,2.24,;13.24,3.68,;13.05,-1.68,;14.48,-2.25,;11.62,-1.11,;12.48,-3.11,;10.96,-3.33,;10.39,-4.77,;11.35,-5.97,;12.87,-5.75,;13.44,-4.32,;14.96,-4.09,;15.92,-5.3,;10.78,-7.4,;11.74,-8.61,;9.26,-7.63,;8.69,-9.06,;8.12,-10.49,;10.12,-9.63,;7.26,-8.49,)|
Molecular Formula
C37H49N3O12S
Molecular Weight
759.87
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

SR 121463A
CAS Number185913-79-5
PubChem CID9810773
IUPAC Name(E)-but-2-enedioic acid;N-tert-butyl-4-[5'-ethoxy-4-(2-morpholin-4-ylethoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]sulfonyl-3-methoxybenzamide
Molecular FormulaC37H49N3O12S
Molecular Weight759.9
Topological Polar Surface Area207
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count13
Heavy Atom Count53
Formal Charge0
Complexity1240
SMILES
CCOC1=CC2=C(C=C1)N(C(=O)C23CCC(CC3)OCCN4CCOCC4)S(=O)(=O)C5=C(C=C(C=C5)C(=O)NC(C)(C)C)OC.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C33H45N3O8S.C4H4O4/c1-6-43-25-8-9-27-26(22-25)33(13-11-24(12-14-33)44-20-17-35-15-18-42-19-16-35)31(38)36(27)45(39,40)29-10-7-23(21-28(29)41-5)30(37)34-32(2,3)4;5-3(6)1-2-4(7)8/h7-10,21-22,24H,6,11-20H2,1-5H3,(H,34,37);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
FVYUFJMPTILYEX-WLHGVMLRSA-N
Chemical Structure
2D Structure
2D structure of SR 121463A
CAS: 185913-79-5
CID: 9810773
Formula: C37H49N3O12S
MW: 759.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight759.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count13
Exact Mass759.30369518
Monoisotopic Mass759.30369518
Topological Polar Surface Area207 Ų
Heavy Atom Count53
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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