Theonellapeptolide Ie
TL;DR: Theonellapeptolide Ie (CAS 109767-22-8) is a chemical compound with molecular formula C71H127N13O16 and molecular weight 1417.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(3R,6R,13S,16S,19R,29R,36S,37R)-3,19,26-tris[(2S)-butan-2-yl]-4,13,14,17,27,34,37-heptamethyl-6,29-bis(2-methylpropyl)-2,5,8,12,15,18,21,25,28,31,35-undecaoxo-16-propan-2-yl-1-oxa-4,7,11,14,17,20,24,27,30,34-decazacycloheptatriacont-36-yl]pentanamide
Also Known As: Theonellapeptolide Ie, Theonellapeptolide Id, 4-(N-methyl-beta-alanine)-, (2R)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(3R,6R,13S,16S,19R,29R,36S,37R)-3,19,26-tris[(2S)-butan-2-yl]-4,13,14,17,27,34,37-heptamethyl-6,29-bis(2-methylpropyl)-2,5,8,12,15,18,21,25,28,31,35-undecaoxo-16-propan-2-yl-1-oxa-4,7,11,14,17,20,24,27,30,34-decazacycloheptatriacont-36-yl]pentanamide
| Molecular Formula | C71H127N13O16 |
|---|---|
| Molecular Weight | 1417.95 g/mol |
| LogP | 6.0 |
| Topological Polar Surface Area | 361.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 16 |
| Rotatable Bonds | 21 |
| Exact Mass | 1417.9524 |
| Heavy Atoms | 100 |
| Complexity | 2760.0 |
Chemical Identifiers
| CAS Number | 109767-22-8 |
|---|---|
| SMILES | CC[C@H](C)[C@@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)NCCC(=O)N[C@@H](C(=O)N([C@@H](C(=O)O[C@@H]([C@@H](C(=O)N(CCC(=O)N[C@@H](C(=O)N(C(C(=O)NCCC(=O)N1)[C@@H](C)CC)C)CC(C)C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)COC)C)[C@@H](C)CC)C)CC(C)C)C)C)C(C)C)C |
| InChIKey | PAJSMVHANULECY-RVLLJQLFSA-N |
Product Overview
Theonellapeptolide Ie (CAS 109767-22-8), with molecular formula C71H127N13O16 and molecular weight 1417.95 g/mol. IUPAC: (2R)-2-[[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(3R,6R,13S,16S,19R,29R,36S,37R)-3,19,26-tris[(2S)-butan-2-yl]-4,13,14,17,27,34,37-heptamethyl-6,29-bis(2-methylpropyl)-2,5,8,12,15,18,21,25,28,31,35-undecaoxo-16-propan-2-yl-1-oxa-4,7,11,14,17,20,24,27,30,34-decazacycloheptatriacont-36-yl]pentanamide.
Chemical Property Profile of Theonellapeptolide Ie
Property Insights of Theonellapeptolide Ie
The XLogP value of 6.0 indicates that Theonellapeptolide Ie is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 361.0 Ų indicates high polarity, suggesting Theonellapeptolide Ie may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Theonellapeptolide Ie has 7 hydrogen bond donor(s) and 16 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Theonellapeptolide Ie?
The CAS number of Theonellapeptolide Ie is 109767-22-8.
What is the molecular formula of Theonellapeptolide Ie?
The molecular formula of Theonellapeptolide Ie is C71H127N13O16.
What is the molecular weight of Theonellapeptolide Ie?
The molecular weight of Theonellapeptolide Ie is 1417.95 g/mol.
Where can I buy Theonellapeptolide Ie?
You can request a quote for Theonellapeptolide Ie directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Theonellapeptolide Ie?
Yes, KEHONG BIO provides custom synthesis services for Theonellapeptolide Ie and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.