[17,18-bis[(4-bromobenzoyl)oxy]-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11-tetraen-6-yl] 4-bromobenzoate

C43H37Br3O10 — CID 4529025

IUPAC[17,18-bis[(4-bromobenzoyl)oxy]-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11-tetraen-6-yl] 4-bromobenzoate
SMILESCCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C(OC(=O)c1ccc(Br)cc1)C4OC(=O)c1ccc(Br)cc1)OC(C)C(C)C3OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C43H37Br3O10/c1-6-7-26-20-30(47)52-35-31(26)37-33(36-32(35)34(21(2)22(3)51-36)53-40(48)23-8-14-27(44)15-9-23)38(54-41(49)24-10-16-28(45)17-11-24)39(43(4,5)56-37)55-42(50)25-12-18-29(46)19-13-25/h8-22,34,38-39H,6-7H2,1-5H3
InChIKeyXANZHMLKDMKPSX-UHFFFAOYSA-N
MW953.47 g/mol
LogP10.64
Rot. Bonds8

About [17,18-bis[(4-bromobenzoyl)oxy]-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11-tetraen-6-yl] 4-bromobenzoate

[17,18-bis[(4-bromobenzoyl)oxy]-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11-tetraen-6-yl] 4-bromobenzoate (PubChem CID 4529025) has the molecular formula C43H37Br3O10 and a molecular weight of 953.47 g/mol. Its IUPAC name is [17,18-bis[(4-bromobenzoyl)oxy]-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11-tetraen-6-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[17,18-bis[(4-bromobenzoyl)oxy]-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11-tetraen-6-yl] 4-bromobenzoate
PubChem CID4529025
Molecular FormulaC43H37Br3O10
Molecular Weight953.47 g/mol
Exact Mass949.99
IUPAC Name[17,18-bis[(4-bromobenzoyl)oxy]-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11-tetraen-6-yl] 4-bromobenzoate
SMILESCCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C(OC(=O)c1ccc(Br)cc1)C4OC(=O)c1ccc(Br)cc1)OC(C)C(C)C3OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C43H37Br3O10/c1-6-7-26-20-30(47)52-35-31(26)37-33(36-32(35)34(21(2)22(3)51-36)53-40(48)23-8-14-27(44)15-9-23)38(54-41(49)24-10-16-28(45)17-11-24)39(43(4,5)56-37)55-42(50)25-12-18-29(46)19-13-25/h8-22,34,38-39H,6-7H2,1-5H3
InChIKeyXANZHMLKDMKPSX-UHFFFAOYSA-N
XLogP10.64
TPSA127.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.47
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze [17,18-bis[(4-bromobenzoyl)oxy]-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11-tetraen-6-yl] 4-bromobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [17,18-bis[(4-bromobenzoyl)oxy]-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11-tetraen-6-yl] 4-bromobenzoate?
The IUPAC name of [17,18-bis[(4-bromobenzoyl)oxy]-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11-tetraen-6-yl] 4-bromobenzoate (CID 4529025) is [17,18-bis[(4-bromobenzoyl)oxy]-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11-tetraen-6-yl] 4-bromobenzoate.
What is the SMILES notation for [17,18-bis[(4-bromobenzoyl)oxy]-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11-tetraen-6-yl] 4-bromobenzoate?
The canonical SMILES for [17,18-bis[(4-bromobenzoyl)oxy]-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11-tetraen-6-yl] 4-bromobenzoate is CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C(OC(=O)c1ccc(Br)cc1)C4OC(=O)c1ccc(Br)cc1)OC(C)C(C)C3OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [17,18-bis[(4-bromobenzoyl)oxy]-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11-tetraen-6-yl] 4-bromobenzoate?
The InChIKey is XANZHMLKDMKPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37Br3O10/c1-6-7-26-20-30(47)52-35-31(26)37-33(36-32(35)34(21(2)22(3)51-36)53-40(48)23-8-14-27(44)15-9-23)38(54-41(49)24-10-16-28(45)17-11-24)39(43(4,5)56-37)55-42(50)25-12-18-29(46)19-13-25/h8-22,34,38-39H,6-7H2,1-5H3.
What are the key properties of [17,18-bis[(4-bromobenzoyl)oxy]-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11-tetraen-6-yl] 4-bromobenzoate?
[17,18-bis[(4-bromobenzoyl)oxy]-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11-tetraen-6-yl] 4-bromobenzoate has a molecular weight of 953.47 g/mol, XLogP of 10.64, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [17,18-bis[(4-bromobenzoyl)oxy]-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11-tetraen-6-yl] 4-bromobenzoate is sourced from PubChem (CID 4529025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).