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HS-27

CAT: 0127-BUP05563-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05563-04Size:25 mg
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CAS Number
1562024-11-6
Purity
=95%
Smiles
Cc1nn(c2CC(C)(C)CC(=O)c12)-c1ccc(C(N)=O)c(NCCCOCCOCCOCCOCCOCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc23)c1

Chemical Information

2-((1-((3',6'-Dihydroxy-3-oxo-3h-spiro[isobenzofuran-1,9'-xanthen]-5-yl)amino)-1-thioxo-6,9,12,15,18-pentaoxa-2-azahenicosan-21-yl)amino)-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1h-indazol-1-yl)benzamide
CAS Number1562024-11-6
PubChem CID72943314
IUPAC Name2-[3-[2-[2-[2-[2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
Molecular FormulaC52H60N6O12S
Molecular Weight993.1
XLogP5.4
Topological Polar Surface Area268
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count24
Heavy Atom Count71
Formal Charge0
Complexity1740
SMILES
CC1=NN(C2=C1C(=O)CC(C2)(C)C)C3=CC(=C(C=C3)C(=O)N)NCCCOCCOCCOCCOCCOCCCNC(=S)NC4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O
InChI
InChI=1S/C52H60N6O12S/c1-32-47-43(30-51(2,3)31-44(47)61)58(57-32)34-7-10-37(48(53)62)42(27-34)54-14-4-16-64-18-20-66-22-24-68-25-23-67-21-19-65-17-5-15-55-50(71)56-33-6-11-39-38(26-33)49(63)70-52(39)40-12-8-35(59)28-45(40)69-46-29-36(60)9-13-41(46)52/h6-13,26-29,54,59-60H,4-5,14-25,30-31H2,1-3H3,(H2,53,62)(H2,55,56,71)
InChIKey
QUGHMMYGFASWKI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-((1-((3',6'-Dihydroxy-3-oxo-3h-spiro[isobenzofuran-1,9'-xanthen]-5-yl)amino)-1-thioxo-6,9,12,15,18-pentaoxa-2-azahenicosan-21-yl)amino)-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1h-indazol-1-yl)benzamide
CAS: 1562024-11-6
CID: 72943314
Formula: C52H60N6O12S
MW: 993.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight993.1
XLogP35.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count24
Exact Mass992.39899254
Monoisotopic Mass992.39899254
Topological Polar Surface Area268 Ų
Heavy Atom Count71
Formal Charge0
Complexity1740
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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