3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S
TL;DR: 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S (CAS 191152-98-4) is a chemical compound with molecular formula C59H76N6O19S and molecular weight 1204.49 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-O-[7-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]sulfanyl]heptyl] 5-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] pentanedioate
Also Known As: Rifamycin analog, 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S, 3-[O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio]rifamycin S, O1-[7-(acetoxy-trihydroxy-methoxy-heptamethyl-tetraoxo-[?]yl)sulfanylheptyl] O5-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl] pentanedioate
| Molecular Formula | C59H76N6O19S |
|---|---|
| Molecular Weight | 1204.49 g/mol |
| LogP | 6.72344 |
| Topological Polar Surface Area | 360.44 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 21 |
| Rotatable Bonds | 19 |
| Exact Mass | 1204.4886 |
| Heavy Atoms | 85 |
| Complexity | 3195.7507 |
Chemical Identifiers
| CAS Number | 191152-98-4 |
|---|---|
| SMILES | C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)SCCCCCCCOC(=O)CCCC(=O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=C(C(=O)NC6=O)C)N=[N+]=[N-])/C |
Product Overview
3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S (CAS 191152-98-4), with molecular formula C59H76N6O19S and molecular weight 1204.49 g/mol. IUPAC: 1-O-[7-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]sulfanyl]heptyl] 5-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] pentanedioate.
Chemical Property Profile of 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S
Property Insights of 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S
The XLogP value of 6.72344 indicates that 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 360.44 Ų indicates high polarity, suggesting 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S has 5 hydrogen bond donor(s) and 21 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S?
The CAS number of 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S is 191152-98-4.
What is the molecular formula of 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S?
The molecular formula of 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S is C59H76N6O19S.
What is the molecular weight of 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S?
The molecular weight of 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S is 1204.49 g/mol.
Where can I buy 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S?
You can request a quote for 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S?
Yes, KEHONG BIO provides custom synthesis services for 3-(O-5''-(3''-azido-3''-deoxythymidine)2'-glutaryloxyheptylthio)rifamycin S and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.