Bisecurin I
TL;DR: Bisecurin I (CAS 8056-92-6) is a chemical compound with molecular formula C45H58O4 and molecular weight 662.43 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
Also Known As: Bisecurin I, Metrulen, Ovulen, Synchrovet, Angravid
| Molecular Formula | C45H58O4 |
|---|---|
| Molecular Weight | 662.43 g/mol |
| LogP | 8.89 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 662.43353 |
| Heavy Atoms | 49 |
| Complexity | 1240.0 |
Chemical Identifiers
| CAS Number | 8056-92-6 |
|---|---|
| SMILES | CC(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C#C)C(=O)C)C.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC |
| InChIKey | AASAWNXPEPEGKH-PSLSKESDSA-N |
Product Overview
Bisecurin I (CAS 8056-92-6), with molecular formula C45H58O4 and molecular weight 662.43 g/mol. IUPAC: 1-[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone;(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.
Chemical Property Profile of Bisecurin I
Property Insights of Bisecurin I
The XLogP value of 8.89 indicates that Bisecurin I is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Bisecurin I. Following Lipinski's Rule of Five, Bisecurin I has 1 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 Bisecurin I?
The CAS number of Bisecurin I is 8056-92-6.
What is the molecular formula of Bisecurin I?
The molecular formula of Bisecurin I is C45H58O4.
What is the molecular weight of Bisecurin I?
The molecular weight of Bisecurin I is 662.43 g/mol.
Where can I buy Bisecurin I?
You can request a quote for Bisecurin I directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bisecurin I?
Yes, KEHONG BIO provides custom synthesis services for Bisecurin I and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.