Apratoxin B
TL;DR: Apratoxin B (CAS 444885-29-4) is a chemical compound with molecular formula C44H67N5O8S and molecular weight 825.47 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone
Also Known As: Apratoxin B, J1.898.834H, (2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-(4-methoxybenzyl)-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentaazatricyclo[25.2.1.0(10,14)]triaconta-1(30),25-diene-9,15,18,21,24-pentone, 7'''.1,4-anhydro(N-{3-[2-(3,7-dihydroxy-5,8,8-trimethylnonan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-2-methylpropenoyl}-O-methyl-L-tyrosyl-N-methyl-L-alanyl-L-isoleucyl-L-proline), N-((2E)-3-((4S)-2-((1S,2S,4S,6S)-2,6-dihydroxy-1,4,7,7-tetramethyloctyl)-4,5-dihydro-4-thiazolyl)-2-methyl-1-oxo-2-propenyl)-O-methyl-L-tyrosyl-N-methyl-L-alanyl-L-isoleucyl-L-proline (4-16)-lactone
| Molecular Formula | C44H67N5O8S |
|---|---|
| Molecular Weight | 825.47 g/mol |
| LogP | 4.9363 |
| Topological Polar Surface Area | 166.94 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Exact Mass | 825.471 |
| Heavy Atoms | 58 |
| Complexity | 1692.7252 |
Chemical Identifiers
| CAS Number | 444885-29-4 |
|---|---|
| SMILES | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@H](C[C@@H]([C@@H](C3=N[C@H](CS3)/C=C(/C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)C)C)CC4=CC=C(C=C4)OC)\C)C)O)C)C(C)(C)C |
Product Overview
Apratoxin B (CAS 444885-29-4), with molecular formula C44H67N5O8S and molecular weight 825.47 g/mol. IUPAC: (2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone.
Chemical Property Profile of Apratoxin B
Property Insights of Apratoxin B
The XLogP value of 4.9363 indicates that Apratoxin B is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 166.94 Ų indicates high polarity, suggesting Apratoxin B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Apratoxin B has 3 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Apratoxin B?
The CAS number of Apratoxin B is 444885-29-4.
What is the molecular formula of Apratoxin B?
The molecular formula of Apratoxin B is C44H67N5O8S.
What is the molecular weight of Apratoxin B?
The molecular weight of Apratoxin B is 825.47 g/mol.
Where can I buy Apratoxin B?
You can request a quote for Apratoxin B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Apratoxin B?
Yes, KEHONG BIO provides custom synthesis services for Apratoxin B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.