4-[15,23-bis(4-formylphenyl)-25,26,27-trihydroxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]benzaldehyde

C45H36O9 — CID 101411854

IUPAC4-[15,23-bis(4-formylphenyl)-25,26,27-trihydroxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]benzaldehyde
SMILESO=Cc1ccc(-c2cc3c(O)c(c2)COCc2cc(-c4ccc(C=O)cc4)cc(c2O)COCc2cc(-c4ccc(C=O)cc4)cc(c2O)COC3)cc1
InChIInChI=1S/C45H36O9/c46-19-28-1-7-31(8-2-28)34-13-37-22-52-24-39-15-35(32-9-3-29(20-47)4-10-32)17-41(44(39)50)26-54-27-42-18-36(33-11-5-30(21-48)6-12-33)16-40(45(42)51)25-53-23-38(14-34)43(37)49/h1-21,49-51H,22-27H2
InChIKeyYIQYJXULTOKECM-UHFFFAOYSA-N
MW720.77 g/mol
LogP8.71
Rot. Bonds6

About 4-[15,23-bis(4-formylphenyl)-25,26,27-trihydroxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]benzaldehyde

4-[15,23-bis(4-formylphenyl)-25,26,27-trihydroxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]benzaldehyde (PubChem CID 101411854) has the molecular formula C45H36O9 and a molecular weight of 720.77 g/mol. Its IUPAC name is 4-[15,23-bis(4-formylphenyl)-25,26,27-trihydroxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]benzaldehyde.

Molecular Properties

Compound Name4-[15,23-bis(4-formylphenyl)-25,26,27-trihydroxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]benzaldehyde
PubChem CID101411854
Molecular FormulaC45H36O9
Molecular Weight720.77 g/mol
Exact Mass720.24
IUPAC Name4-[15,23-bis(4-formylphenyl)-25,26,27-trihydroxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]benzaldehyde
SMILESO=Cc1ccc(-c2cc3c(O)c(c2)COCc2cc(-c4ccc(C=O)cc4)cc(c2O)COCc2cc(-c4ccc(C=O)cc4)cc(c2O)COC3)cc1
InChIInChI=1S/C45H36O9/c46-19-28-1-7-31(8-2-28)34-13-37-22-52-24-39-15-35(32-9-3-29(20-47)4-10-32)17-41(44(39)50)26-54-27-42-18-36(33-11-5-30(21-48)6-12-33)16-40(45(42)51)25-53-23-38(14-34)43(37)49/h1-21,49-51H,22-27H2
InChIKeyYIQYJXULTOKECM-UHFFFAOYSA-N
XLogP8.71
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.77
LogP ≤ 58.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[15,23-bis(4-formylphenyl)-25,26,27-trihydroxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]benzaldehyde 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

4-(2,3-dihydro-1H-inden-5-yl)benzaldehyde
CID 54910359
5-[4-(4-formylphenyl)phenyl]benzene-1,3-dicarbaldehyde
CID 146019858
4-(4-hydroxyphenyl)benzaldehyde
CID 2759299
3,5-bis(4-formylphenyl)benzaldehyde
CID 141451191
4-(3,5-difluorophenyl)benzaldehyde
CID 11367947
4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid
CID 90463094
3,4-dihydro-1H-isochromene-7-carbaldehyde
CID 82415325
4-[4-(4-iodophenyl)phenyl]benzaldehyde
CID 58568967
4-(4-aminophenyl)benzaldehyde
CID 1393544
1,3-dihydro-2-benzofuran-5,6-dicarbaldehyde
CID 130026369
4-[4-tris[4-(4-formylphenyl)phenyl]germylphenyl]benzaldehyde
CID 154407147
4-(3,5-dibromo-4-methylphenyl)benzaldehyde
CID 164893108

Frequently Asked Questions

What is the IUPAC name of 4-[15,23-bis(4-formylphenyl)-25,26,27-trihydroxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]benzaldehyde?
The IUPAC name of 4-[15,23-bis(4-formylphenyl)-25,26,27-trihydroxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]benzaldehyde (CID 101411854) is 4-[15,23-bis(4-formylphenyl)-25,26,27-trihydroxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]benzaldehyde.
What is the SMILES notation for 4-[15,23-bis(4-formylphenyl)-25,26,27-trihydroxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]benzaldehyde?
The canonical SMILES for 4-[15,23-bis(4-formylphenyl)-25,26,27-trihydroxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]benzaldehyde is O=Cc1ccc(-c2cc3c(O)c(c2)COCc2cc(-c4ccc(C=O)cc4)cc(c2O)COCc2cc(-c4ccc(C=O)cc4)cc(c2O)COC3)cc1.
What is the InChIKey of 4-[15,23-bis(4-formylphenyl)-25,26,27-trihydroxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]benzaldehyde?
The InChIKey is YIQYJXULTOKECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36O9/c46-19-28-1-7-31(8-2-28)34-13-37-22-52-24-39-15-35(32-9-3-29(20-47)4-10-32)17-41(44(39)50)26-54-27-42-18-36(33-11-5-30(21-48)6-12-33)16-40(45(42)51)25-53-23-38(14-34)43(37)49/h1-21,49-51H,22-27H2.
What are the key properties of 4-[15,23-bis(4-formylphenyl)-25,26,27-trihydroxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]benzaldehyde?
4-[15,23-bis(4-formylphenyl)-25,26,27-trihydroxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]benzaldehyde has a molecular weight of 720.77 g/mol, XLogP of 8.71, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15,23-bis(4-formylphenyl)-25,26,27-trihydroxy-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13,15,17(26),21(25),22-nonaen-7-yl]benzaldehyde is sourced from PubChem (CID 101411854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).