Diinsinin
TL;DR: Diinsinin (CAS 176739-80-3) is a chemical compound with molecular formula C36H32O15 and molecular weight 704.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,13S)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one
Also Known As: Diinsinin, (8S,14S)-8-(3,4-Dihydroxyphenyl)-5,13-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalen-11-yl beta-D-glucopyranoside, 8,14-Methano-4H,14H-1-benzopyrano(7,8-d)(1,3)benzodioxocin-4-one, 8-(3,4-dihydroxyphenyl)-11-(beta-D-glucopyranosyloxy)-2,3-dihydro-5,13-dihydroxy-2-(4-hydroxyphenyl)-, (2R,8R,14R)-, 8,14-Methano-4H,14H-1-benzopyrano(7,8-d)(1,3)benzodioxocin-4-one, 8-(3,4-dihydroxyphenyl)-11-(beta-D-glucopyranosyloxy)-2,3-dihydro-5,13-dihydroxy-2-(4-hydroxyphenyl)-, (2R-(2alpha,8beta,14alpha))-, 8-(3,4-Dihydroxyphenyl)-5,13-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalen-11-yl hexopyranoside
| Molecular Formula | C36H32O15 |
|---|---|
| Molecular Weight | 704.17 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 245.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 5 |
| Exact Mass | 704.17413 |
| Heavy Atoms | 51 |
| Complexity | 1250.0 |
Chemical Identifiers
| CAS Number | 176739-80-3 |
|---|---|
| SMILES | C1[C@H]2C3=C(C=C(C=C3O[C@@]1(OC4=C2C5=C(C(=O)CC(O5)C6=CC=C(C=C6)O)C(=C4)O)C7=CC(=C(C=C7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
| InChIKey | FTKAVFCYTQUGTN-YATVLCGMSA-N |
Product Overview
Diinsinin (CAS 176739-80-3), with molecular formula C36H32O15 and molecular weight 704.17 g/mol. IUPAC: (1S,13S)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one.
Chemical Property Profile of Diinsinin
Property Insights of Diinsinin
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diinsinin. The TPSA of 245.0 Ų indicates high polarity, suggesting Diinsinin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Diinsinin has 9 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Diinsinin?
The CAS number of Diinsinin is 176739-80-3.
What is the molecular formula of Diinsinin?
The molecular formula of Diinsinin is C36H32O15.
What is the molecular weight of Diinsinin?
The molecular weight of Diinsinin is 704.17 g/mol.
Where can I buy Diinsinin?
You can request a quote for Diinsinin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diinsinin?
Yes, KEHONG BIO provides custom synthesis services for Diinsinin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.