BRN 3178781
TL;DR: BRN 3178781 (CAS 63042-19-3) is a chemical compound with molecular formula C29H34O4 and molecular weight 446.2457 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) benzoate
Also Known As: ESTRADIOL, 17-BENZOATE-3-n-BUTYRATE, 17-Benzoate-3-N-butyrate d'oestradiol [French], (3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) benzoate, 3-(Butanoyloxy)estra-1(10),2,4-trien-17-yl benzoate, Estra-1,3,5(10)-triene-3,17-beta-diol, 17-benzoate-3-n-butyrate
Technical Specifications
| Molecular Formula | C29H34O4 |
| Molecular Weight | 446.2457 g/mol |
| XLogP | 5.9 |
| Topological Polar Surface Area (TPSA) | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 446.2457 Da |
| Heavy Atoms | 33 |
| Complexity | 712.0 |
| SMILES | CCCC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4OC(=O)C5=CC=CC=C5)C |
| InChIKey | JQFFZHSMBIWVHC-UHFFFAOYSA-N |
Chemical Property Profile of BRN 3178781
Property Insights of BRN 3178781
The XLogP value of 5.9 indicates that BRN 3178781 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, BRN 3178781 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, BRN 3178781 has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of BRN 3178781?
The CAS number of BRN 3178781 is 63042-19-3.
What is the molecular formula of BRN 3178781?
The molecular formula of BRN 3178781 is C29H34O4.
What is the molecular weight of BRN 3178781?
The molecular weight of BRN 3178781 is 446.2457 g/mol.
Where can I buy BRN 3178781?
You can request a quote for BRN 3178781 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for BRN 3178781?
Yes, CoreyChem provides custom synthesis services for BRN 3178781 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.