Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate)
TL;DR: Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate) (CAS 23756-88-9) is a chemical compound with molecular formula C31H42N2O6 and molecular weight 538.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[(1R,5R,6S,9S,12R)-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 2,5-dimethyl-1H-pyrrole-3-carboxylate
Also Known As: Batrachotoxinin A, 20-(2,5-dimethyl-1H-pyrrole-3-carboxylate), BATRACHOTOXININ A, 20-(2,5-DIMETHYLPYRROLE-3-CARBOXYLATE), BCT, 1-(9,12-Dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl)ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate, BRN 1613384
| Molecular Formula | C31H42N2O6 |
|---|---|
| Molecular Weight | 538.30 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 104.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 538.30426 |
| Heavy Atoms | 39 |
| Complexity | 1140.0 |
Chemical Identifiers
| CAS Number | 23756-88-9 |
|---|---|
| SMILES | CC1=CC(=C(N1)C)C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C |
| InChIKey | FEJYTCQEXYRBQW-NARMBRKISA-N |
Product Overview
Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate) (CAS 23756-88-9), with molecular formula C31H42N2O6 and molecular weight 538.30 g/mol. IUPAC: 1-[(1R,5R,6S,9S,12R)-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 2,5-dimethyl-1H-pyrrole-3-carboxylate.
Chemical Property Profile of Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate)
Property Insights of Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate)
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate). The TPSA of 104.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate). Following Lipinski's Rule of Five, Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate) has 3 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-(2,5-dimethylpyrrole-3-carboxylate)?
The CAS number of Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate) is 23756-88-9.
What is the molecular formula of Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate)?
The molecular formula of Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate) is C31H42N2O6.
What is the molecular weight of Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate)?
The molecular weight of Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate) is 538.30 g/mol.
Where can I buy Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate)?
You can request a quote for Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate) 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-(2,5-dimethylpyrrole-3-carboxylate)?
Yes, KEHONG BIO provides custom synthesis services for Batrachotoxinin A, 20-(2,5-dimethylpyrrole-3-carboxylate) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.