8-[(3E,5E,7Z)-4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol

C45H63NO9 — CID 143020922

IUPAC8-[(3E,5E,7Z)-4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,15,21-trimethyl-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)CC5OC(CC/C=C(C)/C(C)=C/C=C\c6ccc([N+](=O)[O-])cc6)C(C)CC5OC4CC3OC2CCC1(C)O
InChIInChI=1S/C45H63NO9/c1-7-8-9-10-17-41-44(5,48)24-22-36-37(53-41)23-25-45(6)42(54-36)28-40-43(55-45)34(47)27-39-38(52-40)26-31(4)35(51-39)16-12-14-30(3)29(2)13-11-15-32-18-20-33(21-19-32)46(49)50/h7-9,11,13-15,18-21,31,34-43,47-48H,1,10,12,16-17,22-28H2,2-6H3/b9-8-,15-11-,29-13+,30-14+
InChIKeyQOZNBAJKNGNGTN-OKXDSKLYSA-N
MW762.00 g/mol
LogP8.51
Rot. Bonds11

About 8-[(3E,5E,7Z)-4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,15,21-trimethyl-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]-7,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol (PubChem CID 143020922) has the molecular formula C45H63NO9 and a molecular weight of 762.00 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]-7,15,21-trimethyl-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]-7,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol
PubChem CID143020922
Molecular FormulaC45H63NO9
Molecular Weight762.00 g/mol
Exact Mass761.45
IUPAC Name8-[(3E,5E,7Z)-4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,15,21-trimethyl-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)CC5OC(CC/C=C(C)/C(C)=C/C=C\c6ccc([N+](=O)[O-])cc6)C(C)CC5OC4CC3OC2CCC1(C)O
InChIInChI=1S/C45H63NO9/c1-7-8-9-10-17-41-44(5,48)24-22-36-37(53-41)23-25-45(6)42(54-36)28-40-43(55-45)34(47)27-39-38(52-40)26-31(4)35(51-39)16-12-14-30(3)29(2)13-11-15-32-18-20-33(21-19-32)46(49)50/h7-9,11,13-15,18-21,31,34-43,47-48H,1,10,12,16-17,22-28H2,2-6H3/b9-8-,15-11-,29-13+,30-14+
InChIKeyQOZNBAJKNGNGTN-OKXDSKLYSA-N
XLogP8.51
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.00
LogP ≤ 58.51
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]-7,15,21-trimethyl-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-[(3E,5E,7Z)-4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,15,21-trimethyl-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]-7,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol (CID 143020922) is 8-[(3E,5E,7Z)-4,5-dimethyl-8-(4-nitrophenyl)octa-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,15,21-trimethyl-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]-7,15,21-trimethyl-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]-7,15,21-trimethyl-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)CC5OC(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]-7,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol?
The InChIKey is QOZNBAJKNGNGTN-OKXDSKLYSA-N. The full InChI is InChI=1S/C45H63NO9/c1-7-8-9-10-17-41-44(5,48)24-22-36-37(53-41)23-25-45(6)42(54-36)28-40-43(55-45)34(47)27-39-38(52-40)26-31(4)35(51-39)16-12-14-30(3)29(2)13-11-15-32-18-20-33(21-19-32)46(49)50/h7-9,11,13-15,18-21,31,34-43,47-48H,1,10,12,16-17,22-28H2,2-6H3/b9-8-,15-11-,29-13+,30-14+.
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]-7,15,21-trimethyl-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]-7,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol has a molecular weight of 762.00 g/mol, XLogP of 8.51, 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]-7,15,21-trimethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol is sourced from PubChem (CID 143020922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).