2D structurePubChem CID 118667273
Chemical identity
(E)-Obeticholic Acid Impurity 30
CAS not listed · C26H40O4
01Identity
Identifiers and names for this exact compound. Empty fields are left unassigned.
| Lazychem ID | LC-36159 |
|---|---|
| PubChem CID | 118667273 |
| Name | (E)-Obeticholic Acid Impurity 30 |
| CAS RN | Not listed |
| Molecular formula | C26H40O4 |
| Molecular weight | 416.6 g/mol |
| IUPAC name | 4-[(3R,5R,6E,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| InChIKey | RDCBMNFSJFALPG-MHTPBDLDSA-N |
02Structure identifiers
2D structurePubChem CID 118667273
The parsed structure contains 4 rings, includes aliphatic carbon, has 8 defined stereocentres. These statements are calculated from the published structure string.
| Defined stereocentres | 8 |
|---|---|
| Unassigned stereocentres | 1 |
| Ring count | 4 |
| Secondary amines | 0 |
| Tertiary amines | 0 |
| N-methyl amine sites | 0 |
| SMILES | C/C=C/1\[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1=O)CC[C@@H]4C(C)CCC(=O)O)C)C)O |
|---|---|
| InChI | Not listed |
| Formula from structure | C26H40O4 |
| Molecular weight from structure | 416.6 g/mol |
03Stereochemistry
The published structure contains 8 defined and 1 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres8Structure assigned
Unassigned centres1Structure unspecified
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 512Before symmetry reduction
Published same-connectivity configurations
3 recordsThese 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 structurePubChem CID 86706183
![Two-dimensional chemical structure of (R)-4-((3R,5R,8S,9S,10R,13R,14S,17R,E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid](/structures/pubchem/86706183-300.png)
(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R,E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CAS not listed
RDCBMNFSJFALPG-VRYJCBLKSA-N
9 defined, 0 unassigned centres
2D structurePubChem CID 86706181
![Two-dimensional chemical structure of (R)-4-((3R,5R,8S,9S,10R,13R,14S,17R,Z)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid](/structures/pubchem/86706181-300.png)
(R)-4-((3R,5R,8S,9S,10R,13R,14S,17R,Z)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CAS not listed
RDCBMNFSJFALPG-IVDGZAPRSA-N
9 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.
04India status for this compound
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. |
- Narcotic Drugs and Psychotropic Substances Act, 1985, ScheduleDepartment of Revenue, Government of India · reviewed 2026-08-01
- Controlled-substances notifications and amendmentsDepartment of Revenue, Government of India · reviewed 2026-08-01
- Appendix 3, SCOMET ListDirectorate General of Foreign Trade, Government of India · reviewed 2026-08-01
05Names and relationships
Associated parent compound
No parent compound is listed.
Other names
No synonyms are listed.
06Documented history
Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.
No dated history available
No verified discovery, first report, occurrence, use or issue event is currently available for this identity.
07Sources
- S01PubChem compound record, CID 118667273
Names and machine-readable chemical identity properties.
- S02NCBI website and molecular data policies
Reuse policy for NCBI molecular data. This page does not reproduce vendor descriptions or contributed narrative text.
- S03Narcotic Drugs and Psychotropic Substances Act, 1985, Schedule
Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
- S04Controlled-substances notifications and amendments
Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
- S05Appendix 3, SCOMET List
Directorate General of Foreign Trade, Government of India. Used for the exact-compound India status shown on this page.