Predorine
TL;DR: Predorine (CAS 83759-46-0) is a chemical compound with molecular formula C40H45N3O6S and molecular weight 695.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate
Also Known As: PREDORINE, NCI60_002975, [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate, 17-Hydroxy-3,11,20-trioxopregna-1,4-dien-21-yl {[3,6-bis(dimethylamino)acridin-9-yl]sulfanyl}acetate, Pregna-1,11,20-trione, 21-[[[[3,6-bis(dimethylamino)-9-acridinyl]thio]acetyl]oxy]-17-hydroxy-
| Molecular Formula | C40H45N3O6S |
|---|---|
| Molecular Weight | 695.30 g/mol |
| LogP | 5.6 |
| Topological Polar Surface Area | 142.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 9 |
| Exact Mass | 695.3029 |
| Heavy Atoms | 50 |
| Complexity | 1430.0 |
Chemical Identifiers
| CAS Number | 83759-46-0 |
|---|---|
| SMILES | C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CSC4=C5C=CC(=CC5=NC6=C4C=CC(=C6)N(C)C)N(C)C)O)CCC7=CC(=O)C=C[C@]37C |
| InChIKey | JYRZNFYQWHJSJA-XFETZTPGSA-N |
Product Overview
Predorine (CAS 83759-46-0), with molecular formula C40H45N3O6S and molecular weight 695.30 g/mol. IUPAC: [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3,6-bis(dimethylamino)acridin-9-yl]sulfanylacetate.
Chemical Property Profile of Predorine
Property Insights of Predorine
The XLogP value of 5.6 indicates that Predorine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 142.0 Ų indicates high polarity, suggesting Predorine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Predorine has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Predorine?
The CAS number of Predorine is 83759-46-0.
What is the molecular formula of Predorine?
The molecular formula of Predorine is C40H45N3O6S.
What is the molecular weight of Predorine?
The molecular weight of Predorine is 695.30 g/mol.
Where can I buy Predorine?
You can request a quote for Predorine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Predorine?
Yes, KEHONG BIO provides custom synthesis services for Predorine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.