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TAK-778 10mg

CAT: 0628-A12275-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A12275-10Size:10 mg
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CAS Number
180185-61-9

Chemical Information

Tak-778

promotes chondrogenesis

CAS Number180185-61-9
PubChem CID9806177
IUPAC Name(6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
Molecular FormulaC24H28NO7PS
Molecular Weight505.5
XLogP3.3
Topological Polar Surface Area125
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity764
SMILES
CCOP(=O)(CC1=CC=C(C=C1)NC(=O)[C@H]2CC3=CC4=C(C=C3C(=O)[C@@H](S2)C)OCO4)OCC
InChI
InChI=1S/C24H28NO7PS/c1-4-31-33(28,32-5-2)13-16-6-8-18(9-7-16)25-24(27)22-11-17-10-20-21(30-14-29-20)12-19(17)23(26)15(3)34-22/h6-10,12,15,22H,4-5,11,13-14H2,1-3H3,(H,25,27)/t15-,22+/m0/s1
InChIKey
WXACSCNLLDFZHE-OYHNWAKOSA-N
Chemical Structure
2D Structure
2D structure of Tak-778
CAS: 180185-61-9
CID: 9806177
Formula: C24H28NO7PS
MW: 505.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight505.5
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass505.13241040
Monoisotopic Mass505.13241040
Topological Polar Surface Area125 Ų
Heavy Atom Count34
Formal Charge0
Complexity764
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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