Cucurbitacin BE
TL;DR: Cucurbitacin BE (CAS 100014-94-6) is a chemical compound with molecular formula C64H90O16 and molecular weight 1114.62 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate;[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Also Known As: Cucurbitacin BE, [(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate; [(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate, [(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-Dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate;[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
| Molecular Formula | C64H90O16 |
|---|---|
| Molecular Weight | 1114.62 g/mol |
| LogP | 7.6895 |
| Topological Polar Surface Area | 276.4 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 10 |
| Exact Mass | 1114.6229 |
| Heavy Atoms | 80 |
| Complexity | 2852.2993 |
Chemical Identifiers
| CAS Number | 100014-94-6 |
|---|---|
| SMILES | CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O.CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O |
Product Overview
Cucurbitacin BE (CAS 100014-94-6), with molecular formula C64H90O16 and molecular weight 1114.62 g/mol. IUPAC: [(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate;[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate.
Chemical Property Profile of Cucurbitacin BE
Property Insights of Cucurbitacin BE
The XLogP value of 7.6895 indicates that Cucurbitacin BE is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 276.4 Ų indicates high polarity, suggesting Cucurbitacin BE may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Cucurbitacin BE has 6 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Cucurbitacin BE?
The CAS number of Cucurbitacin BE is 100014-94-6.
What is the molecular formula of Cucurbitacin BE?
The molecular formula of Cucurbitacin BE is C64H90O16.
What is the molecular weight of Cucurbitacin BE?
The molecular weight of Cucurbitacin BE is 1114.62 g/mol.
Where can I buy Cucurbitacin BE?
You can request a quote for Cucurbitacin BE directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cucurbitacin BE?
Yes, KEHONG BIO provides custom synthesis services for Cucurbitacin BE and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.