岩沙海葵毒素
TL;DR: 岩沙海葵毒素 (CAS 77734-91-9) is a chemical compound with molecular formula C129H223N3O54 and molecular weight 2678.48 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
岩沙海葵毒素
(E)-10-[6-[12-[5-[9-[6-[(E)-10-[6-[4-[6-[(3E,5E,12E)-21-[6-[(E)-5-[7-[2-[5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-3,7-dimethyldec-6-enamide
Also Known As: palytoxin, Palytoxin [MI], Palytoxin from palythoa, Palytoxin (C51-55 hemiacetal), Palytoxin from palythoa toxica or palythoa tuberculosa
| Molecular Formula | C129H223N3O54 |
|---|---|
| Molecular Weight | 2678.48 g/mol |
| LogP | -8.6396 |
| Topological Polar Surface Area | 1026.18 Ų |
| Hydrogen Bond Donors | 45 |
| Hydrogen Bond Acceptors | 55 |
| Rotatable Bonds | 80 |
| Exact Mass | 2678.4795 |
| Heavy Atoms | 186 |
| Complexity | 5252.0806 |
Chemical Identifiers
| CAS Number | 77734-91-9 |
|---|---|
| SMILES | CC1CC2(C(OC(C1)(O2)CCCCCCCC(CC3C(C(C(C(O3)(CC(C(C)/C=C/C(CCC(C(C4CC(C(C(O4)CC(C(CC5C(C(C(C(O5)CC(/C=C/C=C/CC(C(C(C/C=C/C(=C)CCC(C(C(C(C)CC6C(C(C(C(O6)/C=C/C(C(CC7CC8CC(O7)C(O8)CCC9C(CC(O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)CC(C)CCCCCC(C(C(C(C(C1C(C(C(C(O1)CC(C(/C(=C/C(CC(C)C(C(=O)N/C=C/C(=O)NCCCO)O)O)/C)O)O)O)O)O)O)O)O)O)O)C |
Product Overview
岩沙海葵毒素 (CAS 77734-91-9), with molecular formula C129H223N3O54 and molecular weight 2678.48 g/mol. IUPAC: (E)-10-[6-[12-[5-[9-[6-[(E)-10-[6-[4-[6-[(3E,5E,12E)-21-[6-[(E)-5-[7-[2-[5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-3,7-dimethyldec-6-enamide.
Chemical Property Profile of 岩沙海葵毒素
Property Insights of 岩沙海葵毒素
The XLogP value of -8.6396 indicates that 岩沙海葵毒素 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 1026.18 Ų indicates high polarity, suggesting 岩沙海葵毒素 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 岩沙海葵毒素 has 45 hydrogen bond donor(s) and 55 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 岩沙海葵毒素?
The CAS number of 岩沙海葵毒素 is 77734-91-9.
What is the molecular formula of 岩沙海葵毒素?
The molecular formula of 岩沙海葵毒素 is C129H223N3O54.
What is the molecular weight of 岩沙海葵毒素?
The molecular weight of 岩沙海葵毒素 is 2678.48 g/mol.
Where can I buy 岩沙海葵毒素?
You can request a quote for 岩沙海葵毒素 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 岩沙海葵毒素?
Yes, KEHONG BIO provides custom synthesis services for 岩沙海葵毒素 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.