N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide

C58H59FN4O13 — CID 6634489

IUPACN-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESC=CCO[C@@]12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32
InChIInChI=1S/C58H59FN4O13/c1-3-30-73-58-54(61(35-39-10-17-43(59)18-11-39)55(67)27-16-38-12-19-44(20-13-38)62(68)69)34-51(60-74-37-40-14-21-45(22-15-40)63(70)71)49-32-41(8-4-6-28-64)48(9-5-7-29-65)56(57(49)58)50-33-47(24-26-53(50)76-58)75-46-23-25-52(72-2)42(31-46)36-66/h3,10-27,31-33,36,41,48,54,56-57,64-65H,1,4-9,28-30,34-35,37H2,2H3/t41-,48+,54-,56+,57+,58+/m0/s1
InChIKeyHIGAKNBAYZVFFI-ACJGUBLZSA-N
MW1039.12 g/mol
LogP10.83
Rot. Bonds25

About N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide

N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 6634489) has the molecular formula C58H59FN4O13 and a molecular weight of 1039.12 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID6634489
Molecular FormulaC58H59FN4O13
Molecular Weight1039.12 g/mol
Exact Mass1038.41
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESC=CCO[C@@]12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32
InChIInChI=1S/C58H59FN4O13/c1-3-30-73-58-54(61(35-39-10-17-43(59)18-11-39)55(67)27-16-38-12-19-44(20-13-38)62(68)69)34-51(60-74-37-40-14-21-45(22-15-40)63(70)71)49-32-41(8-4-6-28-64)48(9-5-7-29-65)56(57(49)58)50-33-47(24-26-53(50)76-58)75-46-23-25-52(72-2)42(31-46)36-66/h3,10-27,31-33,36,41,48,54,56-57,64-65H,1,4-9,28-30,34-35,37H2,2H3/t41-,48+,54-,56+,57+,58+/m0/s1
InChIKeyHIGAKNBAYZVFFI-ACJGUBLZSA-N
XLogP10.83
TPSA222.63 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.12
LogP ≤ 510.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]cyclopropanecarboxamide
CID 6634429
N-[(4-fluorophenyl)methyl]-N-[4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]dodecanamide
CID 3468068
[(1S,9S,10S,15R,16R,17S)-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
CID 6634492
N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6633951
N-[15,16-bis(4-hydroxybutyl)-12-methoxyimino-4-(3-nitrophenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4013530
N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 6628874
N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6633051
N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-naphthalen-2-yloxy-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3916088
[12-ethoxyimino-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-(2,4-dimethoxyphenyl)carbamate
CID 3352828
[(1S,9S,10S,15R,16R,17S)-10-[(4-fluorophenyl)methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-4-yl] N-benzylcarbamate
CID 6633775
N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]cyclopropanecarboxamide
CID 6633711
N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcyclopropanecarboxamide
CID 6630238

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide (CID 6634489) is N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide is C=CCO[C@@]12Oc3ccc(Oc4ccc(OC)c(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is HIGAKNBAYZVFFI-ACJGUBLZSA-N. The full InChI is InChI=1S/C58H59FN4O13/c1-3-30-73-58-54(61(35-39-10-17-43(59)18-11-39)55(67)27-16-38-12-19-44(20-13-38)62(68)69)34-51(60-74-37-40-14-21-45(22-15-40)63(70)71)49-32-41(8-4-6-28-64)48(9-5-7-29-65)56(57(49)58)50-33-47(24-26-53(50)76-58)75-46-23-25-52(72-2)42(31-46)36-66/h3,10-27,31-33,36,41,48,54,56-57,64-65H,1,4-9,28-30,34-35,37H2,2H3/t41-,48+,54-,56+,57+,58+/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide?
N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 1039.12 g/mol, XLogP of 10.83, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formyl-4-methoxyphenoxy)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6634489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).