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Abecarnil Impurity 2

CAT: 1299-RM-A290002-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A290002-02Size:25 mg
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CAS Number
1419872-01-7
Synonyms
(3S,5aR,10bR,11aS) -3- (((tert-butyldimethylsilyl) oxy) methyl) -2-methyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione
Molecular Formula
C21H29N3O3S2Si
Molecular Weight
463.69
Target Alternative Name
Abecarnil
Product Name Synonym
(3S,5aR,10bR,11aS) -3- (((tert-butyldimethylsilyl) oxy) methyl) -2-methyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione

Chemical Information

(3S,5aR,10bR,11aS)-3-(((tert-Butyldimethylsilyl)oxy)methyl)-2-methyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione
CAS Number1419872-01-7
PubChem CID71521180
IUPAC Name(1S,3R,11R,14S)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
Molecular FormulaC21H29N3O3S2Si
Molecular Weight463.7
Topological Polar Surface Area112
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity790
SMILES
CC(C)(C)[Si](C)(C)OC[C@]12C(=O)N3[C@@H]4[C@H](C[C@@]3(C(=O)N1C)SS2)C5=CC=CC=C5N4
InChI
InChI=1S/C21H29N3O3S2Si/c1-19(2,3)30(5,6)27-12-21-18(26)24-16-14(13-9-7-8-10-15(13)22-16)11-20(24,28-29-21)17(25)23(21)4/h7-10,14,16,22H,11-12H2,1-6H3/t14-,16-,20+,21+/m1/s1
InChIKey
JWECYLCXHJMUJF-GNBIQWSPSA-N
Chemical Structure
2D Structure
2D structure of (3S,5aR,10bR,11aS)-3-(((tert-Butyldimethylsilyl)oxy)methyl)-2-methyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione
CAS: 1419872-01-7
CID: 71521180
Formula: C21H29N3O3S2Si
MW: 463.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass463.14196068
Monoisotopic Mass463.14196068
Topological Polar Surface Area112 Ų
Heavy Atom Count30
Formal Charge0
Complexity790
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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