8-[(3E,5E,7Z)-8-(3-aminophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol

C46H67NO7 — CID 58843243

IUPAC8-[(3E,5E,7Z)-8-(3-aminophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol
SMILESC=C/C=C\CCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CC/C=C(C)/C(C)=C/C=C\c6cccc(N)c6)C(C)CC5OC4CC3OC2CCC1(C)O
InChIInChI=1S/C46H67NO7/c1-8-9-10-11-21-40-44(5,49)24-22-37-38(50-40)23-25-45(6)42(51-37)28-39-43(54-45)35(48)29-46(7)41(52-39)26-32(4)36(53-46)20-13-16-31(3)30(2)15-12-17-33-18-14-19-34(47)27-33/h8-10,12,14-19,27,32,35-43,48-49H,1,11,13,20-26,28-29,47H2,2-7H3/b10-9-,17-12-,30-15+,31-16+
InChIKeyJWDCASGXKJLCIN-XAOOYXCKSA-N
MW746.04 g/mol
LogP8.57
Rot. Bonds10

About 8-[(3E,5E,7Z)-8-(3-aminophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol

8-[(3E,5E,7Z)-8-(3-aminophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol (PubChem CID 58843243) has the molecular formula C46H67NO7 and a molecular weight of 746.04 g/mol. Its IUPAC name is 8-[(3E,5E,7Z)-8-(3-aminophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol.

Molecular Properties

Compound Name8-[(3E,5E,7Z)-8-(3-aminophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol
PubChem CID58843243
Molecular FormulaC46H67NO7
Molecular Weight746.04 g/mol
Exact Mass745.49
IUPAC Name8-[(3E,5E,7Z)-8-(3-aminophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol
SMILESC=C/C=C\CCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CC/C=C(C)/C(C)=C/C=C\c6cccc(N)c6)C(C)CC5OC4CC3OC2CCC1(C)O
InChIInChI=1S/C46H67NO7/c1-8-9-10-11-21-40-44(5,49)24-22-37-38(50-40)23-25-45(6)42(51-37)28-39-43(54-45)35(48)29-46(7)41(52-39)26-32(4)36(53-46)20-13-16-31(3)30(2)15-12-17-33-18-14-19-34(47)27-33/h8-10,12,14-19,27,32,35-43,48-49H,1,11,13,20-26,28-29,47H2,2-7H3/b10-9-,17-12-,30-15+,31-16+
InChIKeyJWDCASGXKJLCIN-XAOOYXCKSA-N
XLogP8.57
TPSA112.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.04
LogP ≤ 58.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[(3E,5E,7Z)-8-(3-aminophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol 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 8-[(3E,5E,7Z)-8-(3-aminophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol?
The IUPAC name of 8-[(3E,5E,7Z)-8-(3-aminophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol (CID 58843243) is 8-[(3E,5E,7Z)-8-(3-aminophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol.
What is the SMILES notation for 8-[(3E,5E,7Z)-8-(3-aminophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol?
The canonical SMILES for 8-[(3E,5E,7Z)-8-(3-aminophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol is C=C/C=C\CCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CC/C=C(C)/C(C)=C/C=C\c6cccc(N)c6)C(C)CC5OC4CC3OC2CCC1(C)O.
What is the InChIKey of 8-[(3E,5E,7Z)-8-(3-aminophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol?
The InChIKey is JWDCASGXKJLCIN-XAOOYXCKSA-N. The full InChI is InChI=1S/C46H67NO7/c1-8-9-10-11-21-40-44(5,49)24-22-37-38(50-40)23-25-45(6)42(51-37)28-39-43(54-45)35(48)29-46(7)41(52-39)26-32(4)36(53-46)20-13-16-31(3)30(2)15-12-17-33-18-14-19-34(47)27-33/h8-10,12,14-19,27,32,35-43,48-49H,1,11,13,20-26,28-29,47H2,2-7H3/b10-9-,17-12-,30-15+,31-16+.
What are the key properties of 8-[(3E,5E,7Z)-8-(3-aminophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol?
8-[(3E,5E,7Z)-8-(3-aminophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol has a molecular weight of 746.04 g/mol, XLogP of 8.57, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3E,5E,7Z)-8-(3-aminophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol is sourced from PubChem (CID 58843243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).