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-(naphthalen-1-ylmethyl)cyclopropanecarboxamide

C57H61N3O11 — CID 6634071

IUPACN-[(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-(naphthalen-1-ylmethyl)cyclopropanecarboxamide
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(Cc1cccc4ccccc14)C(=O)C1CC1)[C@H]32
InChIInChI=1S/C57H61N3O11/c1-3-29-68-57-53(59(56(64)39-19-20-39)34-41-14-10-13-38-11-4-5-15-46(38)41)33-50(58-69-36-37-17-21-43(22-18-37)60(65)66)48-31-40(12-6-8-27-61)47(16-7-9-28-62)54(55(48)57)49-32-45(24-26-52(49)71-57)70-44-23-25-51(67-2)42(30-44)35-63/h3-5,10-11,13-15,17-18,21-26,30-32,35,39-40,47,53-55,61-62H,1,6-9,12,16,19-20,27-29,33-34,36H2,2H3/t40-,47+,53-,54+,55+,57+/m0/s1
InChIKeyZTCDHBJYQFDVLH-MDJRXLBRSA-N
MW964.12 g/mol
LogP10.63
Rot. Bonds23

About 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-(naphthalen-1-ylmethyl)cyclopropanecarboxamide

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-(naphthalen-1-ylmethyl)cyclopropanecarboxamide (PubChem CID 6634071) has the molecular formula C57H61N3O11 and a molecular weight of 964.12 g/mol. Its IUPAC name is 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-(naphthalen-1-ylmethyl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(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-(naphthalen-1-ylmethyl)cyclopropanecarboxamide
PubChem CID6634071
Molecular FormulaC57H61N3O11
Molecular Weight964.12 g/mol
Exact Mass963.43
IUPAC NameN-[(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-(naphthalen-1-ylmethyl)cyclopropanecarboxamide
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(Cc1cccc4ccccc14)C(=O)C1CC1)[C@H]32
InChIInChI=1S/C57H61N3O11/c1-3-29-68-57-53(59(56(64)39-19-20-39)34-41-14-10-13-38-11-4-5-15-46(38)41)33-50(58-69-36-37-17-21-43(22-18-37)60(65)66)48-31-40(12-6-8-27-61)47(16-7-9-28-62)54(55(48)57)49-32-45(24-26-52(49)71-57)70-44-23-25-51(67-2)42(30-44)35-63/h3-5,10-11,13-15,17-18,21-26,30-32,35,39-40,47,53-55,61-62H,1,6-9,12,16,19-20,27-29,33-34,36H2,2H3/t40-,47+,53-,54+,55+,57+/m0/s1
InChIKeyZTCDHBJYQFDVLH-MDJRXLBRSA-N
XLogP10.63
TPSA179.49 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.12
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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': 'nitro_group', 'substructure': 'N/A'}

Analyze 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-(naphthalen-1-ylmethyl)cyclopropanecarboxamide 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-[(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
N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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-(naphthalen-1-ylmethyl)cyclopropanecarboxamide
CID 3933372
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
3-cyclopentyl-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-(naphthalen-1-ylmethyl)propanamide
CID 6633369
2-chloroethyl N-[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-(naphthalen-1-ylmethyl)carbamate
CID 4214385
4-cyano-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-(naphthalen-1-ylmethyl)benzamide
CID 6633399
N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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 3589363
dodecyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-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-(naphthalen-1-ylmethyl)carbamate
CID 6634023
benzyl 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]-N-methylcarbamate
CID 3553557
dodecyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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-(naphthalen-1-ylmethyl)carbamate
CID 6634020
ethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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-(naphthalen-1-ylmethyl)carbamate
CID 6633976

Frequently Asked Questions

What is the IUPAC name of 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-(naphthalen-1-ylmethyl)cyclopropanecarboxamide?
The IUPAC name of 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-(naphthalen-1-ylmethyl)cyclopropanecarboxamide (CID 6634071) is 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-(naphthalen-1-ylmethyl)cyclopropanecarboxamide.
What is the SMILES notation for 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-(naphthalen-1-ylmethyl)cyclopropanecarboxamide?
The canonical SMILES for 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-(naphthalen-1-ylmethyl)cyclopropanecarboxamide 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(Cc1cccc4ccccc14)C(=O)C1CC1)[C@H]32.
What is the InChIKey of 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-(naphthalen-1-ylmethyl)cyclopropanecarboxamide?
The InChIKey is ZTCDHBJYQFDVLH-MDJRXLBRSA-N. The full InChI is InChI=1S/C57H61N3O11/c1-3-29-68-57-53(59(56(64)39-19-20-39)34-41-14-10-13-38-11-4-5-15-46(38)41)33-50(58-69-36-37-17-21-43(22-18-37)60(65)66)48-31-40(12-6-8-27-61)47(16-7-9-28-62)54(55(48)57)49-32-45(24-26-52(49)71-57)70-44-23-25-51(67-2)42(30-44)35-63/h3-5,10-11,13-15,17-18,21-26,30-32,35,39-40,47,53-55,61-62H,1,6-9,12,16,19-20,27-29,33-34,36H2,2H3/t40-,47+,53-,54+,55+,57+/m0/s1.
What are the key properties of 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-(naphthalen-1-ylmethyl)cyclopropanecarboxamide?
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-(naphthalen-1-ylmethyl)cyclopropanecarboxamide has a molecular weight of 964.12 g/mol, XLogP of 10.63, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(naphthalen-1-ylmethyl)cyclopropanecarboxamide is sourced from PubChem (CID 6634071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).