Aescultitannin B
TL;DR: Aescultitannin B (CAS 114612-77-0) is a chemical compound with molecular formula C45H36O18 and molecular weight 864.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1R,5S,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
Also Known As: Aesculitannin B, AESCULTITANNIN B, J1.517.384J, (1R,5S,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-((2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-4,12,14-trioxapentacyclo(11.7.1.02,11.03,8.015,20)henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol, (1R,5S,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
| Molecular Formula | C45H36O18 |
|---|---|
| Molecular Weight | 864.19 g/mol |
| LogP | 4.2424 |
| Topological Polar Surface Area | 320.14 Ų |
| Hydrogen Bond Donors | 14 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 4 |
| Exact Mass | 864.1902 |
| Heavy Atoms | 63 |
| Complexity | 2914.264 |
Chemical Identifiers
| CAS Number | 114612-77-0 |
|---|---|
| SMILES | C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@@H](OC4=C3C(=CC5=C4[C@@H]6[C@H]([C@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
Product Overview
Aescultitannin B (CAS 114612-77-0), with molecular formula C45H36O18 and molecular weight 864.19 g/mol. IUPAC: (1R,5S,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol.
Chemical Property Profile of Aescultitannin B
Property Insights of Aescultitannin B
The XLogP value of 4.2424 indicates that Aescultitannin B is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 320.14 Ų indicates high polarity, suggesting Aescultitannin B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Aescultitannin B has 14 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Aescultitannin B?
The CAS number of Aescultitannin B is 114612-77-0.
What is the molecular formula of Aescultitannin B?
The molecular formula of Aescultitannin B is C45H36O18.
What is the molecular weight of Aescultitannin B?
The molecular weight of Aescultitannin B is 864.19 g/mol.
Where can I buy Aescultitannin B?
You can request a quote for Aescultitannin B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Aescultitannin B?
Yes, KEHONG BIO provides custom synthesis services for Aescultitannin B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.