8-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-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

C46H65NO9 — CID 72804719

IUPAC8-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-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=CC=CCCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CCC=C(C)C(C)=CC=Cc6ccc([N+](=O)[O-])cc6)C(C)CC5OC4CC3OC2CCC1(C)O
InChIInChI=1S/C46H65NO9/c1-8-9-10-11-18-40-44(5,49)25-23-37-38(52-40)24-26-45(6)42(53-37)28-39-43(56-45)35(48)29-46(7)41(54-39)27-32(4)36(55-46)17-13-15-31(3)30(2)14-12-16-33-19-21-34(22-20-33)47(50)51/h8-10,12,14-16,19-22,32,35-43,48-49H,1,11,13,17-18,23-29H2,2-7H3
InChIKeyIOAZNICZHDDGAY-UHFFFAOYSA-N
MW776.02 g/mol
LogP8.90
Rot. Bonds11

About 8-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-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-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-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 72804719) has the molecular formula C46H65NO9 and a molecular weight of 776.02 g/mol. Its IUPAC name is 8-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-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-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-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 CID72804719
Molecular FormulaC46H65NO9
Molecular Weight776.02 g/mol
Exact Mass775.47
IUPAC Name8-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-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=CC=CCCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CCC=C(C)C(C)=CC=Cc6ccc([N+](=O)[O-])cc6)C(C)CC5OC4CC3OC2CCC1(C)O
InChIInChI=1S/C46H65NO9/c1-8-9-10-11-18-40-44(5,49)25-23-37-38(52-40)24-26-45(6)42(53-37)28-39-43(56-45)35(48)29-46(7)41(54-39)27-32(4)36(55-46)17-13-15-31(3)30(2)14-12-16-33-19-21-34(22-20-33)47(50)51/h8-10,12,14-16,19-22,32,35-43,48-49H,1,11,13,17-18,23-29H2,2-7H3
InChIKeyIOAZNICZHDDGAY-UHFFFAOYSA-N
XLogP8.90
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.02
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 8-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-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

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Frequently Asked Questions

What is the IUPAC name of 8-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-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-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-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 72804719) is 8-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-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-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-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-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-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=CC=CCCC1OC2CCC3(C)OC4C(O)CC5(C)OC(CCC=C(C)C(C)=CC=Cc6ccc([N+](=O)[O-])cc6)C(C)CC5OC4CC3OC2CCC1(C)O.
What is the InChIKey of 8-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-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 IOAZNICZHDDGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H65NO9/c1-8-9-10-11-18-40-44(5,49)25-23-37-38(52-40)24-26-45(6)42(53-37)28-39-43(56-45)35(48)29-46(7)41(54-39)27-32(4)36(55-46)17-13-15-31(3)30(2)14-12-16-33-19-21-34(22-20-33)47(50)51/h8-10,12,14-16,19-22,32,35-43,48-49H,1,11,13,17-18,23-29H2,2-7H3.
What are the key properties of 8-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-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-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-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 776.02 g/mol, XLogP of 8.90, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-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 72804719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).