Chemical identity
CAS not listed · C37H53N5O8
Identifiers and names for this exact compound. Empty fields are left unassigned.
| Lazychem ID | LC-00944 |
|---|---|
| PubChem CID | 136195473 |
| Name | [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate; 2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylene-cyclopentyl]-1H-purin-6-one |
| CAS RN | Not listed |
| Molecular formula | C37H53N5O8 |
| Molecular weight | 695.85 g/mol |
| IUPAC name | [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one |
| InChIKey | ITPURSGFUIQSBL-LNGQKUHNSA-N |
![2D structure: [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate; 2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylene-cyclopentyl]-1H-purin-6-one](/structures/pubchem/136195473/no-cas-1s-3r-7s-8s-8ar-8-2-2r-4r-4-hydroxy-6-oxo-tetrahydropyran-2-yl-ethyl-3-7-dimethyl-1-2-3-7--2d-structure-900.png)
Structure facts for this exact identity.
| Molecular formula | C37H53N5O8 |
|---|---|
| InChIKey | ITPURSGFUIQSBL-LNGQKUHNSA-N |
| Ring count | 6 |
| Defined stereocentres | 10 |
| Unassigned stereocentres | 0 |
| SMILES | CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C.C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=NC3=C2N=C(NC3=O)N |
|---|---|
| InChI | InChI=1S/C25H38O5.C12H15N5O3/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19;1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3;4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t15-,16-,18+,19+,20-,21-,23-;6-,7-,8-/m00/s1 |
The published structure contains 10 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.
These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
![2D structure: [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate; 2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylene-cyclopentyl]-1H-purin-6-one](/structures/pubchem/136195473/no-cas-1s-3r-7s-8s-8ar-8-2-2r-4r-4-hydroxy-6-oxo-tetrahydropyran-2-yl-ethyl-3-7-dimethyl-1-2-3-7--2d-structure-300.png)
CAS Not listed
ITPURSGFUIQSBL-LNGQKUHNSA-N
Current configuration
No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.
Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.
These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.
| NDPS / RCS | NOT FOUND IN REVIEWED ENTRIES | No CAS number is available for an exact comparison. Generic and analogue entries were not evaluated. |
|---|---|---|
| SCOMET | NOT FOUND IN REVIEWED CAS ENTRIES | No CAS number is available for an exact comparison. Generic and analogue entries were not evaluated. |
Simvastatin
View API and impurity familyNo synonyms are listed.
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No verified discovery, first report, occurrence, use or issue event is currently available for this identity.
Names and machine-readable chemical identity properties.
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Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
Directorate General of Foreign Trade, Government of India. Used for the exact-compound India status shown on this page.