巴卡亭III
TL;DR: 巴卡亭III (CAS 27548-93-2) is a chemical compound with molecular formula C31H38O11 and molecular weight 586.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
巴卡亭III
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Also Known As: Baccatin III, BACCATINE III, Baccatin, Baccatin III?, Paclitaxel EP Impurity N
| Molecular Formula | C31H38O11 |
|---|---|
| Molecular Weight | 586.24 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 166.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 7 |
| Exact Mass | 586.2414 |
| Heavy Atoms | 42 |
| Complexity | 1200.0 |
Chemical Identifiers
| CAS Number | 27548-93-2 |
|---|---|
| SMILES | CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C |
| InChIKey | OVMSOCFBDVBLFW-VHLOTGQHSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
巴卡亭III (CAS 27548-93-2), with molecular formula C31H38O11 and molecular weight 586.24 g/mol. IUPAC: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
Chemical Property Profile of 巴卡亭III
Property Insights of 巴卡亭III
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 巴卡亭III. The TPSA of 166.0 Ų indicates high polarity, suggesting 巴卡亭III may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 巴卡亭III has 3 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 巴卡亭III?
The CAS number of 巴卡亭III is 27548-93-2.
What is the molecular formula of 巴卡亭III?
The molecular formula of 巴卡亭III is C31H38O11.
What is the molecular weight of 巴卡亭III?
The molecular weight of 巴卡亭III is 586.24 g/mol.
Where can I buy 巴卡亭III?
You can request a quote for 巴卡亭III directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 巴卡亭III?
Yes, KEHONG BIO provides custom synthesis services for 巴卡亭III and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.