Aurantinin B
TL;DR: Aurantinin B (CAS 97707-52-3) is a chemical compound with molecular formula C44H60O12 and molecular weight 780.41 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(7E,9E,11E)-12-[(1Z,6Z)-16-(3,5-dihydroxy-6-methyl-4-oxooxan-2-yl)oxy-4-hydroxy-3,7,15,19-tetramethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.02,6.012,17]icosa-1,6,18-trien-20-yl]-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid
Also Known As: Aurantinin B, (7E,9E,11E)-12-[(1Z,6Z)-16-(3,5-dihydroxy-6-methyl-4-oxooxan-2-yl)oxy-4-hydroxy-3,7,15,19-tetramethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.02,6.012,17]icosa-1,6,18-trien-20-yl]-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid, 7,9,11-Dodecatrienoic acid, 12-(1-((6-deoxy-beta-D-ribo-hexopyranos-3-ulos-1-yl)oxy)-2,3,4,4a,4b,5,7,9,10,11,12,14a-dodecahydro-10-hydroxy-2,8,11,13-tetramethyl-5,7-dioxo-1H-benzo(6,7)cyclohepta(1,2-c)cyclopent(e)oxocin-12-yl)-3-hydroxy-2,5,7-trimethyl-
| Molecular Formula | C44H60O12 |
|---|---|
| Molecular Weight | 780.41 g/mol |
| LogP | 4.9157 |
| Topological Polar Surface Area | 197.12 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Exact Mass | 780.40845 |
| Heavy Atoms | 56 |
| Complexity | 1731.4235 |
Chemical Identifiers
| CAS Number | 97707-52-3 |
|---|---|
| SMILES | CC1CCC2C(C1OC3C(C(=O)C(C(O3)C)O)O)C=C(C(/C/4=C/5\C(C(C\C5=C(\C(=O)OC(=O)C24)/C)O)C)/C=C/C=C/C=C(\C)/CC(C)CC(C(C)C(=O)O)O)C |
Product Overview
Aurantinin B (CAS 97707-52-3), with molecular formula C44H60O12 and molecular weight 780.41 g/mol. IUPAC: (7E,9E,11E)-12-[(1Z,6Z)-16-(3,5-dihydroxy-6-methyl-4-oxooxan-2-yl)oxy-4-hydroxy-3,7,15,19-tetramethyl-8,10-dioxo-9-oxatetracyclo[9.9.0.02,6.012,17]icosa-1,6,18-trien-20-yl]-3-hydroxy-2,5,7-trimethyldodeca-7,9,11-trienoic acid.
Chemical Property Profile of Aurantinin B
Property Insights of Aurantinin B
The XLogP value of 4.9157 indicates that Aurantinin B is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 197.12 Ų indicates high polarity, suggesting Aurantinin B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Aurantinin B has 5 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Aurantinin B?
The CAS number of Aurantinin B is 97707-52-3.
What is the molecular formula of Aurantinin B?
The molecular formula of Aurantinin B is C44H60O12.
What is the molecular weight of Aurantinin B?
The molecular weight of Aurantinin B is 780.41 g/mol.
Where can I buy Aurantinin B?
You can request a quote for Aurantinin B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Aurantinin B?
Yes, KEHONG BIO provides custom synthesis services for Aurantinin B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.