Trabectedine Impurity B
TL;DR: Trabectedine Impurity B (CAS 631920-73-5) is a chemical compound with molecular formula C39H43N3O12S and molecular weight 777.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1R,2R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24λ4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
Also Known As: Trabectedine Impurity B, Spiro[6, 16- (epithiopropanoxymet hano) - 7, 13- imino- 12H- 1, 3- dioxolo[7, 8] isoquino[3, 2- b] [3] benzazocine- 20, 1'(2'H) - isoquinolin] - 19- one, 5- (acetyloxy) - 3', 4', 6, 6a, 7, 13, 14, 16- octahydro- 6', 8, 14- trihydroxy- 7', 9- dimethoxy- 4, 10, 23- trimethyl- , 22- oxide, (1'R, 6R, 6aR, 7R, 13S, 14S, 16R) - (9CI)
| Molecular Formula | C39H43N3O12S |
|---|---|
| Molecular Weight | 777.26 g/mol |
| LogP | 2.42874 |
| Topological Polar Surface Area | 185.79 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 3 |
| Exact Mass | 777.2568 |
| Heavy Atoms | 55 |
| Complexity | 2213.027 |
Chemical Identifiers
| CAS Number | 631920-73-5 |
|---|---|
| SMILES | CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5=O)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O |
Product Overview
Trabectedine Impurity B (CAS 631920-73-5), with molecular formula C39H43N3O12S and molecular weight 777.26 g/mol. IUPAC: [(1R,2R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24λ4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate.
Chemical Property Profile of Trabectedine Impurity B
Property Insights of Trabectedine Impurity B
The XLogP value of 2.42874 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Trabectedine Impurity B. The TPSA of 185.79 Ų indicates high polarity, suggesting Trabectedine Impurity B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Trabectedine Impurity B has 4 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Trabectedine Impurity B?
The CAS number of Trabectedine Impurity B is 631920-73-5.
What is the molecular formula of Trabectedine Impurity B?
The molecular formula of Trabectedine Impurity B is C39H43N3O12S.
What is the molecular weight of Trabectedine Impurity B?
The molecular weight of Trabectedine Impurity B is 777.26 g/mol.
Where can I buy Trabectedine Impurity B?
You can request a quote for Trabectedine Impurity B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Trabectedine Impurity B?
Yes, KEHONG BIO provides custom synthesis services for Trabectedine Impurity B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.