西马卡内酯D
TL;DR: 西马卡内酯D (CAS 35321-80-3) is a chemical compound with molecular formula C25H34O9 and molecular weight 478.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
西马卡内酯D
[(2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate
Also Known As: Simalikalactone D, Simalikilactone D, Picras-3-ene-2,16-dione, 13,20-epoxy-1,11,12-trihydroxy-15-(2-methyl-1-oxobutoxy)-, (11beta)-, [(2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate
| Molecular Formula | C25H34O9 |
|---|---|
| Molecular Weight | 478.22 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 140.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 478.22028 |
| Heavy Atoms | 34 |
| Complexity | 975.0 |
Chemical Identifiers
| CAS Number | 35321-80-3 |
|---|---|
| SMILES | CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@]3([C@H]([C@@H]([C@H]4C2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C |
| InChIKey | OKIKYYZNNZCZRX-JCZOWBQHSA-N |
Product Overview
西马卡内酯D (CAS 35321-80-3), with molecular formula C25H34O9 and molecular weight 478.22 g/mol. IUPAC: [(2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate.
Chemical Property Profile of 西马卡内酯D
Property Insights of 西马卡内酯D
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 西马卡内酯D. The TPSA of 140.0 Ų indicates high polarity, suggesting 西马卡内酯D may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 西马卡内酯D has 3 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 西马卡内酯D?
The CAS number of 西马卡内酯D is 35321-80-3.
What is the molecular formula of 西马卡内酯D?
The molecular formula of 西马卡内酯D is C25H34O9.
What is the molecular weight of 西马卡内酯D?
The molecular weight of 西马卡内酯D is 478.22 g/mol.
Where can I buy 西马卡内酯D?
You can request a quote for 西马卡内酯D directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 西马卡内酯D?
Yes, KEHONG BIO provides custom synthesis services for 西马卡内酯D and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.