Chemical identity
CAS not listed · C37H66N2O12
Identifiers and names for this exact compound. Empty fields are left unassigned.
| Lazychem ID | LC-38606 |
|---|---|
| PubChem CID | 71066585 |
| Name | (3R,4R,5S,6R,9R,10S,11S,12R,13R,15R)-12-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-4,5-dihydroxy-10-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13,15-hexamethyl-7,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one |
| CAS RN | Not listed |
| Molecular formula | C37H66N2O12 |
| Molecular weight | 730.9 g/mol |
| IUPAC name | (3R,4R,5S,6R,9R,10S,11S,12R,13R,15R)-12-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-4,5-dihydroxy-10-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13,15-hexamethyl-7,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one |
| InChIKey | BPENQAXMHXRNMD-CTZZHFTCSA-N |
![Two-dimensional chemical structure of (3R,4R,5S,6R,9R,10S,11S,12R,13R,15R)-12-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-4,5-dihydroxy-10-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13,15-hexamethyl-7,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one](/structures/pubchem/71066585-900.png)
The parsed structure contains 4 rings, includes aliphatic carbon, has 15 defined stereocentres. These statements are calculated from the published structure string.
| Defined stereocentres | 15 |
|---|---|
| Unassigned stereocentres | 3 |
| Ring count | 4 |
| Secondary amines | 0 |
| Tertiary amines | 1 |
| N-methyl amine sites | 2 |
| SMILES | CC[C@@H]1[C@@]([C@@H]([C@H](N=C2[C@@H](C[C@@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@]([C@H](C(O3)C)O)(C)OC)C)O[C@H]4C([C@@H](CC(O4)C)N(C)C)O)C)C)C)O)(C)O |
|---|---|
| InChI | Not listed |
| Formula from structure | C37H66N2O12 |
| Molecular weight from structure | 730.9 g/mol |
The published structure contains 15 defined and 3 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.
![Two-dimensional chemical structure of (3R,4R,5S,6R,9R,10S,11S,12R,13R,15R)-12-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-4,5-dihydroxy-10-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13,15-hexamethyl-7,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one](/structures/pubchem/71066585-300.png)
CAS not listed
BPENQAXMHXRNMD-CTZZHFTCSA-N
Current configuration
CAS 99290-97-8
BPENQAXMHXRNMD-XBWOTNPQSA-N
18 defined, 0 unassigned centres
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.
Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.
![Chemical structure of (3R,4R,5S,6R,9R,10S,11S,12R,13R,15R)-12-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-4,5-dihydroxy-10-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13,15-hexamethyl-7,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one with the matched amine site highlighted in amber](/structures/analysis/lc-38606/site.svg)
![First calculated possible N-nitroso structure derived from (3R,4R,5S,6R,9R,10S,11S,12R,13R,15R)-12-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-4,5-dihydroxy-10-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13,15-hexamethyl-7,16-dioxa-2-azabicyclo[11.2.1]hexadec-1-en-8-one, with the new N-nitroso group highlighted in amber](/structures/analysis/lc-38606/candidate.svg)
Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.
These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.
| NDPS / RCS | NO EXACT MATCH FOUND | No CAS number is available for an exact comparison. |
|---|---|---|
| SCOMET | NO EXACT REVIEWED CAS MATCH | No CAS number is available for an exact comparison. |
| Review date | 2026-08-01 | Recheck the current official instruments for the material, concentration, activity and date in question. |
No parent compound is listed.
No synonyms are listed.
Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.
No verified discovery, first report, occurrence, use or issue event is currently available for this identity.
Names and machine-readable chemical identity properties.
Reuse policy for NCBI molecular data. This page does not reproduce vendor descriptions or contributed narrative text.
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.