11-Deoxocucurbitacin I
TL;DR: 11-Deoxocucurbitacin I (CAS 98941-76-5) is a chemical compound with molecular formula C30H44O6 and molecular weight 500.31 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(8R,9R,10S,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Also Known As: 11-Deoxocucurbitacin I, J2.767.157H, (8R,9R,10S,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one, (10alpha,23E)-2,16alpha,20,25-Tetrahydroxy-9beta-methyl-19-norlanosta-1,5,23-triene-3,22-dione, (1R,2R,3aS,3bR,9aS,9bR,11aR)-1-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
| Molecular Formula | C30H44O6 |
|---|---|
| Molecular Weight | 500.31 g/mol |
| LogP | 4.4404 |
| Topological Polar Surface Area | 115.06 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 500.31378 |
| Heavy Atoms | 36 |
| Complexity | 1071.4875 |
Chemical Identifiers
| CAS Number | 98941-76-5 |
|---|---|
| SMILES | C[C@@]12CC[C@@]3([C@H]([C@@H](C[C@]3([C@@H]1CC=C4[C@H]2C=C(C(=O)C4(C)C)O)C)O)[C@](C)(C(=O)/C=C/C(C)(C)O)O)C |
Product Overview
11-Deoxocucurbitacin I (CAS 98941-76-5), with molecular formula C30H44O6 and molecular weight 500.31 g/mol. IUPAC: (8R,9R,10S,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.
Chemical Property Profile of 11-Deoxocucurbitacin I
Property Insights of 11-Deoxocucurbitacin I
The XLogP value of 4.4404 indicates that 11-Deoxocucurbitacin I is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 115.06 Ų falls within the moderate polarity range, balancing permeability and solubility for 11-Deoxocucurbitacin I. Following Lipinski's Rule of Five, 11-Deoxocucurbitacin I has 4 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 11-Deoxocucurbitacin I?
The CAS number of 11-Deoxocucurbitacin I is 98941-76-5.
What is the molecular formula of 11-Deoxocucurbitacin I?
The molecular formula of 11-Deoxocucurbitacin I is C30H44O6.
What is the molecular weight of 11-Deoxocucurbitacin I?
The molecular weight of 11-Deoxocucurbitacin I is 500.31 g/mol.
Where can I buy 11-Deoxocucurbitacin I?
You can request a quote for 11-Deoxocucurbitacin I directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 11-Deoxocucurbitacin I?
Yes, KEHONG BIO provides custom synthesis services for 11-Deoxocucurbitacin I and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.