Calocinin
TL;DR: Calocinin (CAS 13604-68-7) is a chemical compound with molecular formula C27H44O6 and molecular weight 464.31 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4R,6R)-6-[[(10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol
Also Known As: Calocinin, KST-1A1183, 14,20-Dihydroxypregn-5-en-3-yl 2,6-dideoxyhexopyranoside, (2s,3s,4r,6r)-6-[[(10r,13r,14s,17s)-14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-tetrahydropyran-3,4-diol, (8xi,9xi)-14,20-Dihydroxy-14beta-pregn-5-en-3-yl 2,6-dideoxy-alpha-L-xylo-hexopyranoside
| Molecular Formula | C27H44O6 |
|---|---|
| Molecular Weight | 464.31 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 99.4 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 464.31378 |
| Heavy Atoms | 33 |
| Complexity | 785.0 |
Chemical Identifiers
| CAS Number | 13604-68-7 |
|---|---|
| SMILES | C[C@H]1[C@H]([C@@H](C[C@@H](O1)OC2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC=C3C2)O)C(C)O)C)C)O)O |
| InChIKey | OONXNTUZEDPBLV-NBEUKELOSA-N |
Product Overview
Calocinin (CAS 13604-68-7), with molecular formula C27H44O6 and molecular weight 464.31 g/mol. IUPAC: (2S,3S,4R,6R)-6-[[(10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxane-3,4-diol.
Chemical Property Profile of Calocinin
Property Insights of Calocinin
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Calocinin. The TPSA of 99.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Calocinin. Following Lipinski's Rule of Five, Calocinin has 4 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Calocinin?
The CAS number of Calocinin is 13604-68-7.
What is the molecular formula of Calocinin?
The molecular formula of Calocinin is C27H44O6.
What is the molecular weight of Calocinin?
The molecular weight of Calocinin is 464.31 g/mol.
Where can I buy Calocinin?
You can request a quote for Calocinin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Calocinin?
Yes, KEHONG BIO provides custom synthesis services for Calocinin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.