药西瓜苷
TL;DR: 药西瓜苷 (CAS 1398-78-3) is a chemical compound with molecular formula C38H54O13 and molecular weight 718.36 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
药西瓜苷
[6-hydroxy-6-[16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
Also Known As: Colocynthin, Elaterinide, Colocynth, [(E,6R)-6-hydroxy-6-[(8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate, [6-hydroxy-6-[16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
| Molecular Formula | C38H54O13 |
|---|---|
| Molecular Weight | 718.36 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 217.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 9 |
| Exact Mass | 718.35645 |
| Heavy Atoms | 51 |
| Complexity | 1580.0 |
Chemical Identifiers
| CAS Number | 1398-78-3 |
|---|---|
| SMILES | CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3C=C(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O |
| InChIKey | QKEJRKXVLGOJMB-UHFFFAOYSA-N |
Product Overview
药西瓜苷 (CAS 1398-78-3), with molecular formula C38H54O13 and molecular weight 718.36 g/mol. IUPAC: [6-hydroxy-6-[16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate.
Chemical Property Profile of 药西瓜苷
Property Insights of 药西瓜苷
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 药西瓜苷. The TPSA of 217.0 Ų indicates high polarity, suggesting 药西瓜苷 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 药西瓜苷 has 6 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 药西瓜苷?
The CAS number of 药西瓜苷 is 1398-78-3.
What is the molecular formula of 药西瓜苷?
The molecular formula of 药西瓜苷 is C38H54O13.
What is the molecular weight of 药西瓜苷?
The molecular weight of 药西瓜苷 is 718.36 g/mol.
Where can I buy 药西瓜苷?
You can request a quote for 药西瓜苷 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 药西瓜苷?
Yes, KEHONG BIO provides custom synthesis services for 药西瓜苷 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.