SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO)
TL;DR: SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO) (CAS 81776-99-0) is a chemical compound with molecular formula C28H35BrO5S and molecular weight 562.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[14-[(4-bromophenyl)sulfanylmethyl]-2-hydroxy-5,5,9-trimethyl-10,15-dioxo-6-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
Also Known As: SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO), [14-[(4-Bromophenyl)sulfanylmethyl]-2-hydroxy-5,5,9-trimethyl-10,15-dioxo-6-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate, 9-{[(4-Bromophenyl)sulfanyl]methyl}-6-hydroxy-4,4,13a-trimethyl-8,13-dioxotetradecahydro-10,7-(metheno)benzo[11]annulen-3-yl acetate
| Molecular Formula | C28H35BrO5S |
|---|---|
| Molecular Weight | 562.14 g/mol |
| LogP | 4.9 |
| Topological Polar Surface Area | 106.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 562.13885 |
| Heavy Atoms | 35 |
| Complexity | 877.0 |
Chemical Identifiers
| CAS Number | 81776-99-0 |
|---|---|
| SMILES | CC(=O)OC1CCC2(C(C1(C)C)CC(C3=CC(CCC2=O)C(C3=O)CSC4=CC=C(C=C4)Br)O)C |
| InChIKey | AEEXSIDIRGCNTL-UHFFFAOYSA-N |
Product Overview
SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO) (CAS 81776-99-0), with molecular formula C28H35BrO5S and molecular weight 562.14 g/mol. IUPAC: [14-[(4-bromophenyl)sulfanylmethyl]-2-hydroxy-5,5,9-trimethyl-10,15-dioxo-6-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate.
Chemical Property Profile of SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO)
Property Insights of SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO)
The XLogP value of 4.9 indicates that SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 106.0 Ų falls within the moderate polarity range, balancing permeability and solubility for SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO). Following Lipinski's Rule of Five, SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO) has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO)?
The CAS number of SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO) is 81776-99-0.
What is the molecular formula of SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO)?
The molecular formula of SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO) is C28H35BrO5S.
What is the molecular weight of SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO)?
The molecular weight of SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO) is 562.14 g/mol.
Where can I buy SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO)?
You can request a quote for SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO)?
Yes, KEHONG BIO provides custom synthesis services for SHIKOCCIN (THIOL ADDUCT OF - PARTIAL STEREO) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.