2D structurePubChem CID 5283711
Identita
trans-vitamin D3
Neuvedeno · C27H44O
01Identita
| Lazychem ID | LC-49097 |
|---|---|
| CAS RN | Neuvedeno |
| PubChem CID | 5283711 |
| Molecular formula | C27H44O |
| Molecular weight | 384.6 g/mol |
| IUPAC name | (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol |
| InChIKey | QYSXJUFSXHHAJI-FVUVGDFOSA-N |
02Struktura a stereochemie
2D structurePubChem CID 5283711
The parsed structure contains 3 rings, includes aliphatic carbon, has 5 defined stereocentres. These statements are calculated from the published structure string.
| Defined stereocentres | 5 |
|---|---|
| Ring count | 3 |
| Secondary amines | 0 |
| Tertiary amines | 0 |
| SMILES | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](CCC3=C)O)C |
|---|---|
| InChI | Neuvedeno |
03Stereochemistry
The published structure contains 5 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.
Defined centres5Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 32Before symmetry reduction
Published same-connectivity configurations
2 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 12303099
![Two-dimensional chemical structure of (1S,3Z)-3-{2-[(1R,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol](/structures/pubchem/12303099-300.png)
(1S,3Z)-3-{2-[(1R,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
CAS not listed
QYSXJUFSXHHAJI-YYJGPZIQSA-N
4 defined, 1 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.
04Stav v Indii
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Názvy a vztahy
API a mateřské léčivo
Neuvedeno
Názvy a vztahy
06Zdroje
- S01PubChem CID 5283711
Structure and machine-readable chemical identifiers.