3-Isocyanatoandrostan-17-yl acetate
TL;DR: 3-Isocyanatoandrostan-17-yl acetate (CAS 5831-04-9) is a chemical compound with molecular formula C22H33NO3 and molecular weight 359.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-isocyanato-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
Also Known As: 3-isocyanatoandrostan-17-yl acetate, (3-isocyanato-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
| Molecular Formula | C22H33NO3 |
|---|---|
| Molecular Weight | 359.25 g/mol |
| LogP | 6.2 |
| Topological Polar Surface Area | 55.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 359.24603 |
| Heavy Atoms | 26 |
| Complexity | 627.0 |
Chemical Identifiers
| CAS Number | 5831-04-9 |
|---|---|
| SMILES | CC(=O)OC1CCC2C1(CCC3C2CCC4C3(CCC(C4)N=C=O)C)C |
| InChIKey | XKQGJAXUBNFXSR-UHFFFAOYSA-N |
Product Overview
3-Isocyanatoandrostan-17-yl acetate (CAS 5831-04-9), with molecular formula C22H33NO3 and molecular weight 359.25 g/mol. IUPAC: (3-isocyanato-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate.
Chemical Property Profile of 3-Isocyanatoandrostan-17-yl acetate
Property Insights of 3-Isocyanatoandrostan-17-yl acetate
The XLogP value of 6.2 indicates that 3-Isocyanatoandrostan-17-yl acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.7 Ų, 3-Isocyanatoandrostan-17-yl acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Isocyanatoandrostan-17-yl acetate 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 3-Isocyanatoandrostan-17-yl acetate?
The CAS number of 3-Isocyanatoandrostan-17-yl acetate is 5831-04-9.
What is the molecular formula of 3-Isocyanatoandrostan-17-yl acetate?
The molecular formula of 3-Isocyanatoandrostan-17-yl acetate is C22H33NO3.
What is the molecular weight of 3-Isocyanatoandrostan-17-yl acetate?
The molecular weight of 3-Isocyanatoandrostan-17-yl acetate is 359.25 g/mol.
Where can I buy 3-Isocyanatoandrostan-17-yl acetate?
You can request a quote for 3-Isocyanatoandrostan-17-yl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Isocyanatoandrostan-17-yl acetate?
Yes, KEHONG BIO provides custom synthesis services for 3-Isocyanatoandrostan-17-yl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.