beta-acetoxyisovalerylshikonin
TL;DR: beta-acetoxyisovalerylshikonin (CAS 69091-17-4) is a chemical compound with molecular formula C23H26O8 and molecular weight 430.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoate
Also Known As: beta-acetoxyisovalerylshikonin, Acetoxyisovalerylalkannin, beta-Acetoxyisovalerylalkannin, A-acetoxyisovalerylalkannin, alpha-Acetoxyisovalerylalkannin
| Molecular Formula | C23H26O8 |
|---|---|
| Molecular Weight | 430.16 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 127.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Exact Mass | 430.16278 |
| Heavy Atoms | 31 |
| Complexity | 802.0 |
Chemical Identifiers
| CAS Number | 69091-17-4 |
|---|---|
| SMILES | CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)OC(=O)C)C |
| InChIKey | BQSAGDWOHVQNFB-SFHVURJKSA-N |
Product Overview
beta-acetoxyisovalerylshikonin (CAS 69091-17-4), with molecular formula C23H26O8 and molecular weight 430.16 g/mol. IUPAC: [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-acetyloxy-3-methylbutanoate.
Chemical Property Profile of beta-acetoxyisovalerylshikonin
Property Insights of beta-acetoxyisovalerylshikonin
The XLogP value of 4.0 indicates that beta-acetoxyisovalerylshikonin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 127.0 Ų falls within the moderate polarity range, balancing permeability and solubility for beta-acetoxyisovalerylshikonin. Following Lipinski's Rule of Five, beta-acetoxyisovalerylshikonin has 2 hydrogen bond donor(s) and 8 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 beta-acetoxyisovalerylshikonin?
The CAS number of beta-acetoxyisovalerylshikonin is 69091-17-4.
What is the molecular formula of beta-acetoxyisovalerylshikonin?
The molecular formula of beta-acetoxyisovalerylshikonin is C23H26O8.
What is the molecular weight of beta-acetoxyisovalerylshikonin?
The molecular weight of beta-acetoxyisovalerylshikonin is 430.16 g/mol.
Where can I buy beta-acetoxyisovalerylshikonin?
You can request a quote for beta-acetoxyisovalerylshikonin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for beta-acetoxyisovalerylshikonin?
Yes, KEHONG BIO provides custom synthesis services for beta-acetoxyisovalerylshikonin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.