木麻黄素
TL;DR: 木麻黄素 (CAS 79786-01-9) is a chemical compound with molecular formula C41H28O26 and molecular weight 936.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
木麻黄素
[(10R,11R)-10-[(14R,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Also Known As: Casuarinin, galloyl-bis-HHDP-hexoside, HY-N12717, [(10R,11R)-10-[(14R,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate, (7R,8R)-7-[(7S,8R,15S)-1,2,3,12,13,14,15-Heptahydroxy-5,10-dioxo-5,7,8,10-tetrahydro-4,7-methanodibenzo[f,h][1,4]dioxecin-8-yl]-1,2,3,13,14,15-hexahydroxy-5,11-dioxo-5,8,9,11-tetrahydro-7H-dibenzo[g,i][1,5]dioxacycloundecin-8-yl 3,4,5-trihydroxybenzoate
| Molecular Formula | C41H28O26 |
|---|---|
| Molecular Weight | 936.09 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 455.0 Ų |
| Hydrogen Bond Donors | 16 |
| Hydrogen Bond Acceptors | 26 |
| Rotatable Bonds | 4 |
| Exact Mass | 936.08685 |
| Heavy Atoms | 67 |
| Complexity | 1880.0 |
Chemical Identifiers
| CAS Number | 79786-01-9 |
|---|---|
| SMILES | C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
| InChIKey | MMQXBTULXAEKQE-VSLJGAQWSA-N |
Product Overview
木麻黄素 (CAS 79786-01-9), with molecular formula C41H28O26 and molecular weight 936.09 g/mol. IUPAC: [(10R,11R)-10-[(14R,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate.
Chemical Property Profile of 木麻黄素
Property Insights of 木麻黄素
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 木麻黄素. The TPSA of 455.0 Ų indicates high polarity, suggesting 木麻黄素 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 木麻黄素 has 16 hydrogen bond donor(s) and 26 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 木麻黄素?
The CAS number of 木麻黄素 is 79786-01-9.
What is the molecular formula of 木麻黄素?
The molecular formula of 木麻黄素 is C41H28O26.
What is the molecular weight of 木麻黄素?
The molecular weight of 木麻黄素 is 936.09 g/mol.
Where can I buy 木麻黄素?
You can request a quote for 木麻黄素 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 木麻黄素?
Yes, KEHONG BIO provides custom synthesis services for 木麻黄素 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.