for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)OCCCN)C |
|---|---|
| IUPAC Name | (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-(3-aminopropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol |
| InChIKey | RAIPMHBURQASRR-BAUWAPLESA-N |
| INCHI | 1S/C30H51NO2/c1-22-11-14-26(33-20-8-19-31)21-25(22)13-12-24-10-7-18-30(5)27(15-16-28(24)30)23(2)9-6-17-29(3,4)32/h12-13,23,26-28,32H,1,6-11,14-21,31H2,2-5H3/b24-12+,25-13-/t23-,26+,27-,28+,30-/m1/s1 |
| Isomeric SMILES | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)OCCCN)C |
| PubChem CID | 12020395 |
| Molecular Weight | 457.73 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Steroids and steroid derivatives |
| Subclass | Vitamin D and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Vitamin D and derivatives |
| Alternative Parents | Triterpenoids Tertiary alcohols Dialkyl ethers Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Triterpenoid - Tertiary alcohol - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Alcohol - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. |
| External Descriptors | Vitamin D3 and derivatives |
| Molecular Weight | 457.700 g/mol |
|---|---|
| XLogP3 | 6.100 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 10 |
| Exact Mass | 457.392 Da |
| Monoisotopic Mass | 457.392 Da |
| Topological Polar Surface Area | 55.500 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 721.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 2 |
| Covalently-Bonded Unit Count | 1 |
