卡貝縮宮素
TL;DR: 卡貝縮宮素 (CAS 37025-55-1) is a chemical compound with molecular formula C45H69N11O12S and molecular weight 987.48 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
卡貝縮宮素
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-16-methyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
Also Known As: Carbetocin, Duratocin, Carbetocin acetate, Duratocin (TN), Carbetocinum [INN-Latin]
| Molecular Formula | C45H69N11O12S |
|---|---|
| Molecular Weight | 987.48 g/mol |
| LogP | -1.3 |
| Topological Polar Surface Area | 390.0 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 17 |
| Exact Mass | 987.4848 |
| Heavy Atoms | 69 |
| Complexity | 1870.0 |
Chemical Identifiers
| CAS Number | 37025-55-1 |
|---|---|
| SMILES | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCCCC(=O)N([C@H](C(=O)N1)CC2=CC=C(C=C2)O)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N |
| InChIKey | SMMBGKXBHJTULT-DTRKZRJBSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
卡貝縮宮素 (CAS 37025-55-1), with molecular formula C45H69N11O12S and molecular weight 987.48 g/mol. IUPAC: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-16-methyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide.
Chemical Property Profile of 卡貝縮宮素
Property Insights of 卡貝縮宮素
The XLogP value of -1.3 indicates that 卡貝縮宮素 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 390.0 Ų indicates high polarity, suggesting 卡貝縮宮素 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 卡貝縮宮素 has 10 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 卡貝縮宮素?
The CAS number of 卡貝縮宮素 is 37025-55-1.
What is the molecular formula of 卡貝縮宮素?
The molecular formula of 卡貝縮宮素 is C45H69N11O12S.
What is the molecular weight of 卡貝縮宮素?
The molecular weight of 卡貝縮宮素 is 987.48 g/mol.
Where can I buy 卡貝縮宮素?
You can request a quote for 卡貝縮宮素 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 卡貝縮宮素?
Yes, KEHONG BIO provides custom synthesis services for 卡貝縮宮素 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.