Compound 27-487
TL;DR: Compound 27-487 (CAS 94445-20-2) is a chemical compound with molecular formula C33H40ClNO13 and molecular weight 693.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(5S,5aR,8aR,9R)-5-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-1'-methylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,4'-piperidine]-6-yl]oxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;hydrochloride
Also Known As: Compound 27-487, KST-1A9076, NSC B 116351, (5r,5ar,8ar,9s)-9-{[(4a'r,6'r,7'r,8'r,8a's)-7',8'-dihydroxy-1-methylhexahydrospiro[piperidine-4,2'-pyrano[3,2-d][1,3]dioxin]-6'-yl]oxy}-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5ah)-one hydrochloride(1:1), (5S,5aR,8aR,9R)-5-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-1'-methylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,4'-piperidine]-6-yl]oxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;hydrochloride
| Molecular Formula | C33H40ClNO13 |
|---|---|
| Molecular Weight | 693.22 g/mol |
| LogP | 1.8363 |
| Topological Polar Surface Area | 164.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 5 |
| Exact Mass | 693.2188 |
| Heavy Atoms | 48 |
| Complexity | 1120.0 |
Chemical Identifiers
| CAS Number | 94445-20-2 |
|---|---|
| SMILES | CN1CCC2(CC1)OC[C@@H]3[C@@H](O2)[C@@H]([C@H]([C@@H](O3)O[C@H]4[C@H]5COC(=O)[C@@H]5[C@@H](C6=CC7=C(C=C46)OCO7)C8=CC(=C(C(=C8)OC)O)OC)O)O.Cl |
| InChIKey | BDVVLVNGXLFJBB-NDCBBRKYSA-N |
Product Overview
Compound 27-487 (CAS 94445-20-2), with molecular formula C33H40ClNO13 and molecular weight 693.22 g/mol. IUPAC: (5S,5aR,8aR,9R)-5-[(4aR,6R,7R,8R,8aS)-7,8-dihydroxy-1'-methylspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,4'-piperidine]-6-yl]oxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;hydrochloride.
Chemical Property Profile of Compound 27-487
Property Insights of Compound 27-487
The XLogP value of 1.8363 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Compound 27-487. The TPSA of 164.0 Ų indicates high polarity, suggesting Compound 27-487 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Compound 27-487 has 4 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Compound 27-487?
The CAS number of Compound 27-487 is 94445-20-2.
What is the molecular formula of Compound 27-487?
The molecular formula of Compound 27-487 is C33H40ClNO13.
What is the molecular weight of Compound 27-487?
The molecular weight of Compound 27-487 is 693.22 g/mol.
Where can I buy Compound 27-487?
You can request a quote for Compound 27-487 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Compound 27-487?
Yes, KEHONG BIO provides custom synthesis services for Compound 27-487 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.