S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇
TL;DR: S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇 (CAS 83291-74-1) is a chemical compound with molecular formula C57H62N2O20S2 and molecular weight 1158.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇
7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-[2-[3-[2-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanylpropylsulfanyl]acetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Also Known As: S,S-Bis(daunorubicin-14-yl)propane-1,2-dithiol, 5,12-Naphthacenedione, 8,8-(1,3-propanediylbis(thio(1-oxo-2,1-ethanediyl)))bis(10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S-(8alpha,8(8'S*,10'S*),10alpha))-, 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-[2-[3-[2-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanylpropylsulfanyl]acetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
| Molecular Formula | C57H62N2O20S2 |
|---|---|
| Molecular Weight | 1158.33 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 422.0 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 24 |
| Rotatable Bonds | 16 |
| Exact Mass | 1158.3337 |
| Heavy Atoms | 81 |
| Complexity | 2200.0 |
Chemical Identifiers
| CAS Number | 83291-74-1 |
|---|---|
| SMILES | CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CSCCCSCC(=O)C6(CC(C7=C(C6)C(=C8C(=C7O)C(=O)C9=C(C8=O)C=CC=C9OC)O)OC1CC(C(C(O1)C)O)N)O)O)N)O |
| InChIKey | XIJRBEQGORQLSA-UHFFFAOYSA-N |
Product Overview
S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇 (CAS 83291-74-1), with molecular formula C57H62N2O20S2 and molecular weight 1158.33 g/mol. IUPAC: 7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-9-[2-[3-[2-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanylpropylsulfanyl]acetyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.
Chemical Property Profile of S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇
Property Insights of S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇
The XLogP value of 4.2 indicates that S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 422.0 Ų indicates high polarity, suggesting S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇 has 10 hydrogen bond donor(s) and 24 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇?
The CAS number of S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇 is 83291-74-1.
What is the molecular formula of S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇?
The molecular formula of S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇 is C57H62N2O20S2.
What is the molecular weight of S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇?
The molecular weight of S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇 is 1158.33 g/mol.
Where can I buy S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇?
You can request a quote for S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇?
Yes, KEHONG BIO provides custom synthesis services for S,S-双(柔红霉素-14-基)丙烷-1,2-二硫醇 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.