4-[(E)-2-(4-aminophenyl)ethenyl]-N-[6-oxo-6-[[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]amino]hexyl]benzamide

C57H83N3O31 — CID 177497969

IUPAC4-[(E)-2-(4-aminophenyl)ethenyl]-N-[6-oxo-6-[[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]amino]hexyl]benzamide
SMILESNc1ccc(/C=C/c2ccc(C(=O)NCCCCCC(=O)N[C@@H]3[C@@H](O)[C@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@@H](CO)O4)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)cc2)cc1
InChIInChI=1S/C57H83N3O31/c58-25-13-9-23(10-14-25)6-5-22-7-11-24(12-8-22)51(79)59-15-3-1-2-4-32(67)60-33-34(68)52-80-26(16-61)45(33)86-53-40(74)35(69)47(28(18-63)81-53)88-55-42(76)37(71)49(30(20-65)83-55)90-57-44(78)39(73)50(31(21-66)85-57)91-56-43(77)38(72)48(29(19-64)84-56)89-54-41(75)36(70)46(87-52)27(17-62)82-54/h5-14,26-31,33-50,52-57,61-66,68-78H,1-4,15-21,58H2,(H,59,79)(H,60,67)/b6-5+/t26-,27-,28-,29-,30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,52-,53-,54-,55-,56-,57-/m1/s1
InChIKeySHJNMECVFPJAGA-MJROGITOSA-N
MW1306.28 g/mol
LogP-9.19
Rot. Bonds16

About 4-[(E)-2-(4-aminophenyl)ethenyl]-N-[6-oxo-6-[[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]amino]hexyl]benzamide

4-[(E)-2-(4-aminophenyl)ethenyl]-N-[6-oxo-6-[[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]amino]hexyl]benzamide (PubChem CID 177497969) has the molecular formula C57H83N3O31 and a molecular weight of 1306.28 g/mol. Its IUPAC name is 4-[(E)-2-(4-aminophenyl)ethenyl]-N-[6-oxo-6-[[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]amino]hexyl]benzamide.

Molecular Properties

Compound Name4-[(E)-2-(4-aminophenyl)ethenyl]-N-[6-oxo-6-[[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]amino]hexyl]benzamide
PubChem CID177497969
Molecular FormulaC57H83N3O31
Molecular Weight1306.28 g/mol
Exact Mass1305.50
IUPAC Name4-[(E)-2-(4-aminophenyl)ethenyl]-N-[6-oxo-6-[[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]amino]hexyl]benzamide
SMILESNc1ccc(/C=C/c2ccc(C(=O)NCCCCCC(=O)N[C@@H]3[C@@H](O)[C@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@@H](CO)O4)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)cc2)cc1
InChIInChI=1S/C57H83N3O31/c58-25-13-9-23(10-14-25)6-5-22-7-11-24(12-8-22)51(79)59-15-3-1-2-4-32(67)60-33-34(68)52-80-26(16-61)45(33)86-53-40(74)35(69)47(28(18-63)81-53)88-55-42(76)37(71)49(30(20-65)83-55)90-57-44(78)39(73)50(31(21-66)85-57)91-56-43(77)38(72)48(29(19-64)84-56)89-54-41(75)36(70)46(87-52)27(17-62)82-54/h5-14,26-31,33-50,52-57,61-66,68-78H,1-4,15-21,58H2,(H,59,79)(H,60,67)/b6-5+/t26-,27-,28-,29-,30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,52-,53-,54-,55-,56-,57-/m1/s1
InChIKeySHJNMECVFPJAGA-MJROGITOSA-N
XLogP-9.19
TPSA538.89 Ų
H-Bond Donors20
H-Bond Acceptors32
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001306.28
LogP ≤ 5-9.19
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-(4-aminophenyl)ethenyl]-N-[6-oxo-6-[[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]amino]hexyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-aminophenyl)ethenyl]-N-[6-oxo-6-[[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]amino]hexyl]benzamide?
The IUPAC name of 4-[(E)-2-(4-aminophenyl)ethenyl]-N-[6-oxo-6-[[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]amino]hexyl]benzamide (CID 177497969) is 4-[(E)-2-(4-aminophenyl)ethenyl]-N-[6-oxo-6-[[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]amino]hexyl]benzamide.
What is the SMILES notation for 4-[(E)-2-(4-aminophenyl)ethenyl]-N-[6-oxo-6-[[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]amino]hexyl]benzamide?
The canonical SMILES for 4-[(E)-2-(4-aminophenyl)ethenyl]-N-[6-oxo-6-[[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]amino]hexyl]benzamide is Nc1ccc(/C=C/c2ccc(C(=O)NCCCCCC(=O)N[C@@H]3[C@@H](O)[C@H]4O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@@H](CO)O4)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)cc2)cc1.
What is the InChIKey of 4-[(E)-2-(4-aminophenyl)ethenyl]-N-[6-oxo-6-[[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]amino]hexyl]benzamide?
The InChIKey is SHJNMECVFPJAGA-MJROGITOSA-N. The full InChI is InChI=1S/C57H83N3O31/c58-25-13-9-23(10-14-25)6-5-22-7-11-24(12-8-22)51(79)59-15-3-1-2-4-32(67)60-33-34(68)52-80-26(16-61)45(33)86-53-40(74)35(69)47(28(18-63)81-53)88-55-42(76)37(71)49(30(20-65)83-55)90-57-44(78)39(73)50(31(21-66)85-57)91-56-43(77)38(72)48(29(19-64)84-56)89-54-41(75)36(70)46(87-52)27(17-62)82-54/h5-14,26-31,33-50,52-57,61-66,68-78H,1-4,15-21,58H2,(H,59,79)(H,60,67)/b6-5+/t26-,27-,28-,29-,30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,52-,53-,54-,55-,56-,57-/m1/s1.
What are the key properties of 4-[(E)-2-(4-aminophenyl)ethenyl]-N-[6-oxo-6-[[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]amino]hexyl]benzamide?
4-[(E)-2-(4-aminophenyl)ethenyl]-N-[6-oxo-6-[[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]amino]hexyl]benzamide has a molecular weight of 1306.28 g/mol, XLogP of -9.19, 16 rotatable bonds, 20 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-aminophenyl)ethenyl]-N-[6-oxo-6-[[(1S,3S,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-32,33,34,35,36,37,38,39,40,41,42-undecahydroxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31-yl]amino]hexyl]benzamide is sourced from PubChem (CID 177497969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).