2D structurePubChem CID 154701712
Identiteta
Calcifediol
Ni navedeno · C27H44O2
01Identiteta
| Lazychem ID | LC-100588 |
|---|---|
| CAS RN | Ni navedeno |
| PubChem CID | 154701712 |
| Molecular formula | C27H44O2 |
| Molecular weight | 400.6 g/mol |
| IUPAC name | (1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol |
| InChIKey | JWUBBDSIWDLEOM-NSEIUTIGSA-N |
02Struktura in stereokemija
2D structurePubChem CID 154701712
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)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=C/C=C\3/C[C@H](CCC3=C)O)C |
|---|---|
| InChI | Ni navedeno |
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
4 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 91864756
(3b,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,25-diol
CAS not listed
JWUBBDSIWDLEOM-LQOOILFQSA-N
5 defined, 0 unassigned centres
2D structurePubChem CID 5283731
2D structurePubChem CID 6506392
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.
04Status v Indiji
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Imena in povezave
API in matično zdravilo
Ni navedeno
Imena in povezave
- Calcifediol?
- Calcifediol
- (S,Z)-3-(2-((1R,3aS,7aR,E)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexan-1-ol
- 25-Hydroxy Vitamin D3
- C3537
06Viri
- S01PubChem CID 154701712
Structure and machine-readable chemical identifiers.