Transvaalin
TL;DR: Transvaalin (CAS 124-99-2) is a chemical compound with molecular formula C36H52O13 and molecular weight 692.34 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[(3S,8R,9S,10R,13R,14S,17R)-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Also Known As: Transvaalin, SCILLAREN A, Glucoproscillaridin A, NCI60_041648, 5-[(3S,8R,9S,10R,13R,14S,17R)-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
| Molecular Formula | C36H52O13 |
|---|---|
| Molecular Weight | 692.34 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 205.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 6 |
| Exact Mass | 692.3408 |
| Heavy Atoms | 49 |
| Complexity | 1370.0 |
Chemical Identifiers
| CAS Number | 124-99-2 |
|---|---|
| SMILES | CC1C(C(C(C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)OC7C(C(C(C(O7)CO)O)O)O)O |
| InChIKey | SANIPSLLLIEJOB-NCQVURFFSA-N |
Product Overview
Transvaalin (CAS 124-99-2), with molecular formula C36H52O13 and molecular weight 692.34 g/mol. IUPAC: 5-[(3S,8R,9S,10R,13R,14S,17R)-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.
Chemical Property Profile of Transvaalin
Property Insights of Transvaalin
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Transvaalin. The TPSA of 205.0 Ų indicates high polarity, suggesting Transvaalin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Transvaalin has 7 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Transvaalin?
The CAS number of Transvaalin is 124-99-2.
What is the molecular formula of Transvaalin?
The molecular formula of Transvaalin is C36H52O13.
What is the molecular weight of Transvaalin?
The molecular weight of Transvaalin is 692.34 g/mol.
Where can I buy Transvaalin?
You can request a quote for Transvaalin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Transvaalin?
Yes, KEHONG BIO provides custom synthesis services for Transvaalin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.