8-[(3E,5E,7Z)-4,5-dimethyl-8-(4-nitrophenyl)octa-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

C46H65NO9 — CID 58843215

IUPAC8-[(3E,5E,7Z)-4,5-dimethyl-8-(4-nitrophenyl)octa-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\c6ccc([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/b10-9-,16-12-,30-14+,31-15+
InChIKeyIOAZNICZHDDGAY-LNDWMDEYSA-N
MW776.02 g/mol
LogP8.90
Rot. Bonds11

About 8-[(3E,5E,7Z)-4,5-dimethyl-8-(4-nitrophenyl)octa-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)-4,5-dimethyl-8-(4-nitrophenyl)octa-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 58843215) has the molecular formula C46H65NO9 and a molecular weight of 776.02 g/mol. Its IUPAC name is 8-[(3E,5E,7Z)-4,5-dimethyl-8-(4-nitrophenyl)octa-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)-4,5-dimethyl-8-(4-nitrophenyl)octa-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 CID58843215
Molecular FormulaC46H65NO9
Molecular Weight776.02 g/mol
Exact Mass775.47
IUPAC Name8-[(3E,5E,7Z)-4,5-dimethyl-8-(4-nitrophenyl)octa-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\c6ccc([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/b10-9-,16-12-,30-14+,31-15+
InChIKeyIOAZNICZHDDGAY-LNDWMDEYSA-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-[(3E,5E,7Z)-4,5-dimethyl-8-(4-nitrophenyl)octa-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

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Related Compounds

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-(3-nitrophenyl)allyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 44586891
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[4-(4-nitrophenyl)butoxy]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 11005640
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
8-[8-(3-Aminophenyl)-4,5-dimethylocta-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 72441115
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
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
(2S,3S,4S,5R)-2-[9,10-bis(3-nitrophenyl)undec-10-en-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 89442935
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol
CID 90365572
(2S,3S,4S,5R)-2-[9,10-bis(4-nitrophenyl)undec-10-en-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118365475
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-nitro-4-[(E)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol
CID 122492108
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-hydroxy-6-[(4-nitrophenyl)methyl]oxan-2-yl]methyl acetate
CID 122587860
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[3-[3-nitro-4-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol
CID 123490179

Frequently Asked Questions

What is the IUPAC name of 8-[(3E,5E,7Z)-4,5-dimethyl-8-(4-nitrophenyl)octa-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)-4,5-dimethyl-8-(4-nitrophenyl)octa-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 58843215) is 8-[(3E,5E,7Z)-4,5-dimethyl-8-(4-nitrophenyl)octa-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)-4,5-dimethyl-8-(4-nitrophenyl)octa-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)-4,5-dimethyl-8-(4-nitrophenyl)octa-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\c6ccc([N+](=O)[O-])cc6)C(C)CC5OC4CC3OC2CCC1(C)O.
What is the InChIKey of 8-[(3E,5E,7Z)-4,5-dimethyl-8-(4-nitrophenyl)octa-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 IOAZNICZHDDGAY-LNDWMDEYSA-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/b10-9-,16-12-,30-14+,31-15+.
What are the key properties of 8-[(3E,5E,7Z)-4,5-dimethyl-8-(4-nitrophenyl)octa-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)-4,5-dimethyl-8-(4-nitrophenyl)octa-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 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-[(3E,5E,7Z)-4,5-dimethyl-8-(4-nitrophenyl)octa-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 58843215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).