(1S)-Calcitriol
TL;DR: (1S)-Calcitriol (CAS 61476-45-7) 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.
cis-(1S,3S,5Z)-5-[(2E)-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-methylidenecyclohexane-1,3-diol
Also Known As: (1S)-Calcitriol, calcitriol, Calcitriol Impurity 7, 1alpha,25(OH)2-3epi-D3, 3-Epi-1alpha,25(OH)2D3
| 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 | 61476-45-7 |
|---|---|
| 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](C[C@@H](C3=C)O)O)C |
Product Overview
(1S)-Calcitriol (CAS 61476-45-7), with molecular formula C27H44O3 and molecular weight 416.33 g/mol. IUPAC: cis-(1S,3S,5Z)-5-[(2E)-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-methylidenecyclohexane-1,3-diol.
Chemical Property Profile of (1S)-Calcitriol
Property Insights of (1S)-Calcitriol
The XLogP value of 5.7047 indicates that (1S)-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 (1S)-Calcitriol. Following Lipinski's Rule of Five, (1S)-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 (1S)-Calcitriol?
The CAS number of (1S)-Calcitriol is 61476-45-7.
What is the molecular formula of (1S)-Calcitriol?
The molecular formula of (1S)-Calcitriol is C27H44O3.
What is the molecular weight of (1S)-Calcitriol?
The molecular weight of (1S)-Calcitriol is 416.33 g/mol.
Where can I buy (1S)-Calcitriol?
You can request a quote for (1S)-Calcitriol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (1S)-Calcitriol?
Yes, KEHONG BIO provides custom synthesis services for (1S)-Calcitriol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.