calcitriol
TL;DR: calcitriol (CAS 343969-40-4) is a chemical compound with molecular formula C27H44O3 and molecular weight 416.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Also Known As: calcitriol, 1 alpha, 25 (OH)2 VD2, US20240317663, Compound Ia, (1R,3S,Z)-5-((E)-2-((1R,7AR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol, 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1a,3b,5Z,7E)-
| Molecular Formula | C27H44O3 |
|---|---|
| Molecular Weight | 416.33 g/mol |
| LogP | 5.7047 |
| Topological Polar Surface Area | 60.69 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 416.32904 |
| Heavy Atoms | 30 |
| Complexity | 682.712 |
Chemical Identifiers
| CAS Number | 343969-40-4 |
|---|---|
| SMILES | C[C@H](CCCC(C)(C)O)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C |
Product Overview
calcitriol (CAS 343969-40-4), with molecular formula C27H44O3 and molecular weight 416.33 g/mol. IUPAC: trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
Chemical Property Profile of calcitriol
Property Insights of calcitriol
The XLogP value of 5.7047 indicates that calcitriol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 60.69 Ų falls within the moderate polarity range, balancing permeability and solubility for calcitriol. Following Lipinski's Rule of Five, calcitriol has 3 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of calcitriol?
The CAS number of calcitriol is 343969-40-4.
What is the molecular formula of calcitriol?
The molecular formula of calcitriol is C27H44O3.
What is the molecular weight of calcitriol?
The molecular weight of calcitriol is 416.33 g/mol.
Where can I buy calcitriol?
You can request a quote for calcitriol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for calcitriol?
Yes, KEHONG BIO provides custom synthesis services for calcitriol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.