[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate

C48H41BrO24 — CID 23428251

IUPAC[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c(-c2c(OC(C)=O)cc(OC(C)=O)c(-c3c(OC(C)=O)c(Br)c(OC(C)=O)c(-c4c(OC(C)=O)cc(OC(C)=O)cc4OC(C)=O)c3OC(C)=O)c2OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C48H41BrO24/c1-18(50)62-30-13-32(64-20(3)52)38(33(14-30)65-21(4)53)40-36(68-24(7)56)17-37(69-25(8)57)41(45(40)70-26(9)58)43-46(71-27(10)59)42(47(72-28(11)60)44(49)48(43)73-29(12)61)39-34(66-22(5)54)15-31(63-19(2)51)16-35(39)67-23(6)55/h13-17H,1-12H3
InChIKeyNGIVLOMNZTYMJO-UHFFFAOYSA-N
MW1081.74 g/mol
LogP6.55
Rot. Bonds15

About [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate

[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate (PubChem CID 23428251) has the molecular formula C48H41BrO24 and a molecular weight of 1081.74 g/mol. Its IUPAC name is [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate.

Molecular Properties

Compound Name[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
PubChem CID23428251
Molecular FormulaC48H41BrO24
Molecular Weight1081.74 g/mol
Exact Mass1080.12
IUPAC Name[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c(-c2c(OC(C)=O)cc(OC(C)=O)c(-c3c(OC(C)=O)c(Br)c(OC(C)=O)c(-c4c(OC(C)=O)cc(OC(C)=O)cc4OC(C)=O)c3OC(C)=O)c2OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C48H41BrO24/c1-18(50)62-30-13-32(64-20(3)52)38(33(14-30)65-21(4)53)40-36(68-24(7)56)17-37(69-25(8)57)41(45(40)70-26(9)58)43-46(71-27(10)59)42(47(72-28(11)60)44(49)48(43)73-29(12)61)39-34(66-22(5)54)15-31(63-19(2)51)16-35(39)67-23(6)55/h13-17H,1-12H3
InChIKeyNGIVLOMNZTYMJO-UHFFFAOYSA-N
XLogP6.55
TPSA315.60 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.74
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
CID 23428250
[3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate
CID 3085355
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate
CID 15689630
[3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate
CID 23426767
[(2S,8R,14S,20R)-6,10,12,16,18,22,24-heptaacetyloxy-11,23-dibromo-2,8,14,20-tetramethyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] acetate
CID 102065369
[1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate
CID 10625421
[3-acetyloxy-5-[2-(3,4,5-triacetyloxyphenyl)ethenyl]phenyl] acetate
CID 77188815
(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 3754690
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
(3,5-diacetyloxy-4-prop-1-enylphenyl) acetate
CID 173058806
(4-acetyloxyfuran-3-yl) acetate
CID 159892676

Frequently Asked Questions

What is the IUPAC name of [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate?
The IUPAC name of [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate (CID 23428251) is [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate.
What is the SMILES notation for [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate?
The canonical SMILES for [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate is CC(=O)Oc1cc(OC(C)=O)c(-c2c(OC(C)=O)cc(OC(C)=O)c(-c3c(OC(C)=O)c(Br)c(OC(C)=O)c(-c4c(OC(C)=O)cc(OC(C)=O)cc4OC(C)=O)c3OC(C)=O)c2OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate?
The InChIKey is NGIVLOMNZTYMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41BrO24/c1-18(50)62-30-13-32(64-20(3)52)38(33(14-30)65-21(4)53)40-36(68-24(7)56)17-37(69-25(8)57)41(45(40)70-26(9)58)43-46(71-27(10)59)42(47(72-28(11)60)44(49)48(43)73-29(12)61)39-34(66-22(5)54)15-31(63-19(2)51)16-35(39)67-23(6)55/h13-17H,1-12H3.
What are the key properties of [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate?
[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate has a molecular weight of 1081.74 g/mol, XLogP of 6.55, 15 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-bromo-5-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate is sourced from PubChem (CID 23428251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).