Geraniin
TL;DR: Geraniin (CAS 61444-45-9) is a chemical compound with molecular formula C41H28O27 and molecular weight 952.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(39R)-1,2,2,14,15,16,19,20,21,35,36-undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl] 3,4,5-trihydroxybenzoate
Also Known As: Geraniin, KST-1A6529, NCI60_027273, (26br)-2,3,11,12,13,14,15,16,26,26,26a-undecahydroxy-5,9,18,23,25-pentaoxo-5,7a,9,18,20,21,21a,23,25,26,26a,26b-dodecahydro-7h-21,7-(epoxymethano)-1,6,8,19,22-pentaoxadibenzo[5',6':7',8']cyclododeca[1',2':7,8]cycloundeca[1,2,3,4-def]fluoren-28-yl 3,4,5-trihydroxybenzoate
| Molecular Formula | C41H28O27 |
|---|---|
| Molecular Weight | 952.08 g/mol |
| LogP | -0.6 |
| Topological Polar Surface Area | 450.0 Ų |
| Hydrogen Bond Donors | 14 |
| Hydrogen Bond Acceptors | 27 |
| Rotatable Bonds | 3 |
| Exact Mass | 952.0818 |
| Heavy Atoms | 68 |
| Complexity | 2080.0 |
Chemical Identifiers
| CAS Number | 61444-45-9 |
|---|---|
| SMILES | C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O |
| InChIKey | WTKZYPVTAXZSEM-RUSDYTCLSA-N |
Product Overview
Geraniin (CAS 61444-45-9), with molecular formula C41H28O27 and molecular weight 952.08 g/mol. IUPAC: [(39R)-1,2,2,14,15,16,19,20,21,35,36-undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl] 3,4,5-trihydroxybenzoate.
Chemical Property Profile of Geraniin
Property Insights of Geraniin
The XLogP value of -0.6 indicates that Geraniin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 450.0 Ų indicates high polarity, suggesting Geraniin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Geraniin has 14 hydrogen bond donor(s) and 27 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Geraniin?
The CAS number of Geraniin is 61444-45-9.
What is the molecular formula of Geraniin?
The molecular formula of Geraniin is C41H28O27.
What is the molecular weight of Geraniin?
The molecular weight of Geraniin is 952.08 g/mol.
Where can I buy Geraniin?
You can request a quote for Geraniin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Geraniin?
Yes, KEHONG BIO provides custom synthesis services for Geraniin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.