beta-Pedunculagin
TL;DR: beta-Pedunculagin (CAS 118014-30-5) is a chemical compound with molecular formula C34H24O22 and molecular weight 784.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1R,2S,19R,20R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone
Also Known As: beta-Pedunculagin, Pedunculagin, Pedunculagin I, di-HHDP-glucose, bis-HHDP glucose
| Molecular Formula | C34H24O22 |
|---|---|
| Molecular Weight | 784.08 g/mol |
| LogP | 0.6654 |
| Topological Polar Surface Area | 377.42 Ų |
| Hydrogen Bond Donors | 13 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 0 |
| Exact Mass | 784.0759 |
| Heavy Atoms | 56 |
| Complexity | 2436.411 |
Chemical Identifiers
| CAS Number | 118014-30-5 |
|---|---|
| SMILES | C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O |
Product Overview
beta-Pedunculagin (CAS 118014-30-5), with molecular formula C34H24O22 and molecular weight 784.08 g/mol. IUPAC: (1R,2S,19R,20R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone.
Chemical Property Profile of beta-Pedunculagin
Property Insights of beta-Pedunculagin
The XLogP value of 0.6654 suggests moderate lipophilicity, balancing water solubility and membrane permeability for beta-Pedunculagin. The TPSA of 377.42 Ų indicates high polarity, suggesting beta-Pedunculagin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, beta-Pedunculagin has 13 hydrogen bond donor(s) and 22 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of beta-Pedunculagin?
The CAS number of beta-Pedunculagin is 118014-30-5.
What is the molecular formula of beta-Pedunculagin?
The molecular formula of beta-Pedunculagin is C34H24O22.
What is the molecular weight of beta-Pedunculagin?
The molecular weight of beta-Pedunculagin is 784.08 g/mol.
Where can I buy beta-Pedunculagin?
You can request a quote for beta-Pedunculagin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for beta-Pedunculagin?
Yes, KEHONG BIO provides custom synthesis services for beta-Pedunculagin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.