12-Thiocalanolide B
TL;DR: 12-Thiocalanolide B (CAS 183791-90-4) is a chemical compound with molecular formula C22H26O4S and molecular weight 386.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(16S,17S,18S)-10,10,16,17-tetramethyl-6-propyl-18-sulfanyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
Also Known As: 12-Thiocalanolide B, Calanolide B deriv., tetramethyl-propyl-sulfanyl-[?]one, 3,3-Dimethyl-3-sila-1-oxacyclohexan, 2H,6H,10H-Benzo(1,2-b:3,4-b':5,6-b'')tripyran-2-one, 11,12-dihydro-12-mercapto-6,6,10,11-tetramethyl-4-propyl-, (10S-(10alpha,11beta,12beta))-
| Molecular Formula | C22H26O4S |
|---|---|
| Molecular Weight | 386.16 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 386.15518 |
| Heavy Atoms | 27 |
| Complexity | 669.0 |
Chemical Identifiers
| CAS Number | 183791-90-4 |
|---|---|
| SMILES | CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@H]([C@@H](O4)C)C)S |
| InChIKey | JLDHRKWONIFCQR-OABGYEMISA-N |
Product Overview
12-Thiocalanolide B (CAS 183791-90-4), with molecular formula C22H26O4S and molecular weight 386.16 g/mol. IUPAC: (16S,17S,18S)-10,10,16,17-tetramethyl-6-propyl-18-sulfanyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one.
Chemical Property Profile of 12-Thiocalanolide B
Property Insights of 12-Thiocalanolide B
The XLogP value of 4.8 indicates that 12-Thiocalanolide B is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 45.8 Ų, 12-Thiocalanolide B exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 12-Thiocalanolide B has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 12-Thiocalanolide B?
The CAS number of 12-Thiocalanolide B is 183791-90-4.
What is the molecular formula of 12-Thiocalanolide B?
The molecular formula of 12-Thiocalanolide B is C22H26O4S.
What is the molecular weight of 12-Thiocalanolide B?
The molecular weight of 12-Thiocalanolide B is 386.16 g/mol.
Where can I buy 12-Thiocalanolide B?
You can request a quote for 12-Thiocalanolide B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 12-Thiocalanolide B?
Yes, KEHONG BIO provides custom synthesis services for 12-Thiocalanolide B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.