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-21-nitroso-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-12-ol

C46H66N2O7 — CID 89092448

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-21-nitroso-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-12-ol
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)N=O
InChIInChI=1S/C46H66N2O7/c1-8-9-10-11-21-40-44(5,48-50)24-22-37-38(51-40)23-25-45(6)42(52-37)28-39-43(55-45)35(49)29-46(7)41(53-39)26-32(4)36(54-46)20-13-16-31(3)30(2)15-12-17-33-18-14-19-34(47)27-33/h8-10,12,14-19,27,32,35-43,49H,1,11,13,20-26,28-29,47H2,2-7H3/b10-9-,17-12-,30-15+,31-16+
InChIKeySNQAQBZIZGJNRR-XAOOYXCKSA-N
MW759.04 g/mol
LogP9.35
Rot. Bonds11

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-21-nitroso-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-12-ol

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-21-nitroso-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-12-ol (PubChem CID 89092448) has the molecular formula C46H66N2O7 and a molecular weight of 759.04 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-21-nitroso-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-12-ol.

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-21-nitroso-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-12-ol
PubChem CID89092448
Molecular FormulaC46H66N2O7
Molecular Weight759.04 g/mol
Exact Mass758.49
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-21-nitroso-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-12-ol
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)N=O
InChIInChI=1S/C46H66N2O7/c1-8-9-10-11-21-40-44(5,48-50)24-22-37-38(51-40)23-25-45(6)42(52-37)28-39-43(55-45)35(49)29-46(7)41(53-39)26-32(4)36(54-46)20-13-16-31(3)30(2)15-12-17-33-18-14-19-34(47)27-33/h8-10,12,14-19,27,32,35-43,49H,1,11,13,20-26,28-29,47H2,2-7H3/b10-9-,17-12-,30-15+,31-16+
InChIKeySNQAQBZIZGJNRR-XAOOYXCKSA-N
XLogP9.35
TPSA121.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.04
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-21-nitroso-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-12-ol with MolForge

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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-21-nitroso-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-12-ol?
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-21-nitroso-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-12-ol (CID 89092448) 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-21-nitroso-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-12-ol.
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-21-nitroso-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-12-ol?
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-21-nitroso-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-12-ol 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)N=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-21-nitroso-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-12-ol?
The InChIKey is SNQAQBZIZGJNRR-XAOOYXCKSA-N. The full InChI is InChI=1S/C46H66N2O7/c1-8-9-10-11-21-40-44(5,48-50)24-22-37-38(51-40)23-25-45(6)42(52-37)28-39-43(55-45)35(49)29-46(7)41(53-39)26-32(4)36(54-46)20-13-16-31(3)30(2)15-12-17-33-18-14-19-34(47)27-33/h8-10,12,14-19,27,32,35-43,49H,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-21-nitroso-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-12-ol?
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-21-nitroso-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-12-ol has a molecular weight of 759.04 g/mol, XLogP of 9.35, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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-21-nitroso-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosan-12-ol is sourced from PubChem (CID 89092448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).