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25-Hydroxy vitamin D3 3,3′-aminopropyl ether , CAS No.163018-26-6
Basic Description
Synonyms
1H-Indene-1-pentanol, 4-[(2Z)-2-[(5S)-5-(3-aminopropoxy)-2-methylenecyclohexylidene]ethylidene]octahydro-alpha,alpha,epsilon,7a-tetramethyl-, (epsilonR,1R,3aS,4E,7aR)- | A934955 | HY-15254 | 3-O-(2-Aminoethyl)-25-hydroxyvitamin D3 | DTXSID40475930 | (6R)-
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
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
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
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
INCHI
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
InChIKey
RAIPMHBURQASRR-BAUWAPLESA-N
Smiles
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)OCCCN)C
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
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
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
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