Pedunculagin
TL;DR: Pedunculagin (CAS 7045-42-3) 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,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: Pedunculagin, Platycaryanin D, J2.597.934F, (1R,2S,19R,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, cyclic 2,3:4,6-bis(4,4',5,5',6,6'-hexahydroxydiphenate)-alpha-D-glucopyranose
| Molecular Formula | C34H24O22 |
|---|---|
| Molecular Weight | 784.08 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 377.0 Ų |
| Hydrogen Bond Donors | 13 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 0 |
| Exact Mass | 784.0759 |
| Heavy Atoms | 56 |
| Complexity | 1510.0 |
Chemical Identifiers
| CAS Number | 7045-42-3 |
|---|---|
| SMILES | C1[C@@H]2[C@H]([C@H]3[C@H](C(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 |
| InChIKey | IYMHVUYNBVWXKH-ZITZVVOASA-N |
Product Overview
Pedunculagin (CAS 7045-42-3), with molecular formula C34H24O22 and molecular weight 784.08 g/mol. IUPAC: (1R,2S,19R,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 Pedunculagin
Property Insights of Pedunculagin
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Pedunculagin. The TPSA of 377.0 Ų indicates high polarity, suggesting Pedunculagin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 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 Pedunculagin?
The CAS number of Pedunculagin is 7045-42-3.
What is the molecular formula of Pedunculagin?
The molecular formula of Pedunculagin is C34H24O22.
What is the molecular weight of Pedunculagin?
The molecular weight of Pedunculagin is 784.08 g/mol.
Where can I buy Pedunculagin?
You can request a quote for Pedunculagin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pedunculagin?
Yes, KEHONG BIO provides custom synthesis services for Pedunculagin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.