Allopregnane-3beta,20beta-diol diacetate
TL;DR: Allopregnane-3beta,20beta-diol diacetate (CAS 6057-94-9) is a chemical compound with molecular formula C25H40O4 and molecular weight 404.29 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Also Known As: Allopregnane-3beta,20beta-diol diacetate, Allopregnane-3beta,20beta-diol diacetate [MI], Phosphine oxide,(1,1-dimethylethyl)phenyl, Pregnane-3,20-diol, diacetate, (3beta,5alpha,20R)-, ALLOPREGNANE-3.BETA.,20.BETA.-DIOL DIACETATE
| Molecular Formula | C25H40O4 |
|---|---|
| Molecular Weight | 404.29 g/mol |
| LogP | 6.3 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 404.29266 |
| Heavy Atoms | 29 |
| Complexity | 659.0 |
Chemical Identifiers
| CAS Number | 6057-94-9 |
|---|---|
| SMILES | C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)OC(=O)C |
| InChIKey | VDZDKQBSTYNFGG-ILKYCFRXSA-N |
Product Overview
Allopregnane-3beta,20beta-diol diacetate (CAS 6057-94-9), with molecular formula C25H40O4 and molecular weight 404.29 g/mol. IUPAC: [(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
Chemical Property Profile of Allopregnane-3beta,20beta-diol diacetate
Property Insights of Allopregnane-3beta,20beta-diol diacetate
The XLogP value of 6.3 indicates that Allopregnane-3beta,20beta-diol diacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, Allopregnane-3beta,20beta-diol diacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Allopregnane-3beta,20beta-diol diacetate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Allopregnane-3beta,20beta-diol diacetate?
The CAS number of Allopregnane-3beta,20beta-diol diacetate is 6057-94-9.
What is the molecular formula of Allopregnane-3beta,20beta-diol diacetate?
The molecular formula of Allopregnane-3beta,20beta-diol diacetate is C25H40O4.
What is the molecular weight of Allopregnane-3beta,20beta-diol diacetate?
The molecular weight of Allopregnane-3beta,20beta-diol diacetate is 404.29 g/mol.
Where can I buy Allopregnane-3beta,20beta-diol diacetate?
You can request a quote for Allopregnane-3beta,20beta-diol diacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Allopregnane-3beta,20beta-diol diacetate?
Yes, KEHONG BIO provides custom synthesis services for Allopregnane-3beta,20beta-diol diacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.