BETDA
TL;DR: BETDA (CAS 77732-98-0) is a chemical compound with molecular formula C23H26O3 and molecular weight 350.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,5S,6S,9S,10R)-17-hydroxy-5-methyl-6-pentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),12(20),13,15,17-pentaenyl] acetate
Also Known As: BETDA, Benzo(d,e)estra-1,3,5(10)-triene-3,17beta-diol 17-acetate, [(2S,5S,6S,9S,10R)-17-hydroxy-5-methyl-6-pentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),12(20),13,15,17-pentaenyl] acetate, Benz(4,5,6)estra-1(10),2,4-triene-3,17-diol, 17-acetate, (17beta)-, (3S,3aS,5aS,12aR,12bS)-8-hydroxy-3a-methyl-1,2,3,3a,4,5,5a,12,12a,12b-decahydrobenzo[fg]cyclopenta[a]anthracen-3-yl acetate
| Molecular Formula | C23H26O3 |
|---|---|
| Molecular Weight | 350.19 g/mol |
| LogP | 5.2 |
| Topological Polar Surface Area | 46.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 350.1882 |
| Heavy Atoms | 26 |
| Complexity | 574.0 |
Chemical Identifiers
| CAS Number | 77732-98-0 |
|---|---|
| SMILES | CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC4=C5C3=CC=C(C5=CC=C4)O)C |
| InChIKey | UQMWONXHWZFMFZ-RLFRMEMMSA-N |
Product Overview
BETDA (CAS 77732-98-0), with molecular formula C23H26O3 and molecular weight 350.19 g/mol. IUPAC: [(2S,5S,6S,9S,10R)-17-hydroxy-5-methyl-6-pentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),12(20),13,15,17-pentaenyl] acetate.
Chemical Property Profile of BETDA
Property Insights of BETDA
The XLogP value of 5.2 indicates that BETDA is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 46.5 Ų, BETDA exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, BETDA has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of BETDA?
The CAS number of BETDA is 77732-98-0.
What is the molecular formula of BETDA?
The molecular formula of BETDA is C23H26O3.
What is the molecular weight of BETDA?
The molecular weight of BETDA is 350.19 g/mol.
Where can I buy BETDA?
You can request a quote for BETDA directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BETDA?
Yes, KEHONG BIO provides custom synthesis services for BETDA and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.