Batrachotoxinin A, 20-(p-bromobenzoate)
TL;DR: Batrachotoxinin A, 20-(p-bromobenzoate) (CAS 19457-36-4) is a chemical compound with molecular formula C31H38BrNO6 and molecular weight 599.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl)ethyl 4-bromobenzoate
Also Known As: BB-Bct-A, Batrachotoxinin A, 20-(p-bromobenzoate), Batrachotoxinin A, 20-(4-bromobenzoate), (20S)-22-Methyl-3alpha,9alpha-epoxy-14beta,18-(epoxyethanimino)-5beta-pregna-7,16-diene-3beta,11alpha,20-triol 20-(p-brom, 1-(9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl)ethyl 4-bromobenzoate
| Molecular Formula | C31H38BrNO6 |
|---|---|
| Molecular Weight | 599.19 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 88.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 599.18823 |
| Heavy Atoms | 39 |
| Complexity | 1120.0 |
Chemical Identifiers
| CAS Number | 19457-36-4 |
|---|---|
| SMILES | CC(C1=CCC23C1(CC(C45C2=CCC6C4(CCC(C6)(O5)O)C)O)CN(CCO3)C)OC(=O)C7=CC=C(C=C7)Br |
| InChIKey | NOGYGABWMBKDGJ-UHFFFAOYSA-N |
Product Overview
Batrachotoxinin A, 20-(p-bromobenzoate) (CAS 19457-36-4), with molecular formula C31H38BrNO6 and molecular weight 599.19 g/mol. IUPAC: 1-(9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl)ethyl 4-bromobenzoate.
Chemical Property Profile of Batrachotoxinin A, 20-(p-bromobenzoate)
Property Insights of Batrachotoxinin A, 20-(p-bromobenzoate)
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Batrachotoxinin A, 20-(p-bromobenzoate). The TPSA of 88.5 Ų falls within the moderate polarity range, balancing permeability and solubility for Batrachotoxinin A, 20-(p-bromobenzoate). Following Lipinski's Rule of Five, Batrachotoxinin A, 20-(p-bromobenzoate) has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Batrachotoxinin A, 20-(p-bromobenzoate)?
The CAS number of Batrachotoxinin A, 20-(p-bromobenzoate) is 19457-36-4.
What is the molecular formula of Batrachotoxinin A, 20-(p-bromobenzoate)?
The molecular formula of Batrachotoxinin A, 20-(p-bromobenzoate) is C31H38BrNO6.
What is the molecular weight of Batrachotoxinin A, 20-(p-bromobenzoate)?
The molecular weight of Batrachotoxinin A, 20-(p-bromobenzoate) is 599.19 g/mol.
Where can I buy Batrachotoxinin A, 20-(p-bromobenzoate)?
You can request a quote for Batrachotoxinin A, 20-(p-bromobenzoate) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Batrachotoxinin A, 20-(p-bromobenzoate)?
Yes, KEHONG BIO provides custom synthesis services for Batrachotoxinin A, 20-(p-bromobenzoate) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.