N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-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)-N-propylprop-2-enamide

C53H59FN4O11 — CID 6626251

IUPACN-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-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)-N-propylprop-2-enamide
SMILESC=CCO[C@@]12Oc3ccc(OCc4ccccc4F)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(CCC)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32
InChIInChI=1S/C53H59FN4O11/c1-3-27-56(50(61)26-19-36-15-20-40(21-16-36)57(62)63)49-33-47(55-68-34-37-17-22-41(23-18-37)58(64)65)44-31-38(11-7-9-28-59)43(13-8-10-29-60)51-45-32-42(66-35-39-12-5-6-14-46(39)54)24-25-48(45)69-53(49,52(44)51)67-30-4-2/h4-6,12,14-26,31-32,38,43,49,51-52,59-60H,2-3,7-11,13,27-30,33-35H2,1H3/t38-,43+,49-,51+,52+,53+/m0/s1
InChIKeyMPZMRCZZSPTUNS-NVWNWGDLSA-N
MW947.07 g/mol
LogP10.01
Rot. Bonds24

About N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-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)-N-propylprop-2-enamide

N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-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)-N-propylprop-2-enamide (PubChem CID 6626251) has the molecular formula C53H59FN4O11 and a molecular weight of 947.07 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-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)-N-propylprop-2-enamide.

Molecular Properties

Compound NameN-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-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)-N-propylprop-2-enamide
PubChem CID6626251
Molecular FormulaC53H59FN4O11
Molecular Weight947.07 g/mol
Exact Mass946.42
IUPAC NameN-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-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)-N-propylprop-2-enamide
SMILESC=CCO[C@@]12Oc3ccc(OCc4ccccc4F)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(CCC)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32
InChIInChI=1S/C53H59FN4O11/c1-3-27-56(50(61)26-19-36-15-20-40(21-16-36)57(62)63)49-33-47(55-68-34-37-17-22-41(23-18-37)58(64)65)44-31-38(11-7-9-28-59)43(13-8-10-29-60)51-45-32-42(66-35-39-12-5-6-14-46(39)54)24-25-48(45)69-53(49,52(44)51)67-30-4-2/h4-6,12,14-26,31-32,38,43,49,51-52,59-60H,2-3,7-11,13,27-30,33-35H2,1H3/t38-,43+,49-,51+,52+,53+/m0/s1
InChIKeyMPZMRCZZSPTUNS-NVWNWGDLSA-N
XLogP10.01
TPSA196.33 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.07
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-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)-N-propylprop-2-enamide with MolForge

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Related Compounds

N-[4-[(2-fluorophenyl)methoxy]-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-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4666789
N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 5033146
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]-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6630294
N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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]-3-(4-nitrophenyl)prop-2-enamide
CID 3403718
(4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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-propylcarbamate
CID 6628476
(4-nitrophenyl) N-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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-propylcarbamate
CID 4589775
N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4,9-bis(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)-3-(4-nitrophenyl)prop-2-enamide
CID 6626855
ethyl N-[4-[(2-fluorophenyl)methoxy]-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 4273589
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-[2-(2-hydroxyethoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6634666
(4-nitrophenyl) N-[4-[(2-fluorophenyl)methoxy]-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]carbamate
CID 3452113
(4-nitrophenyl) N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-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)carbamate
CID 6634048
N-[15,16-bis(4-hydroxybutyl)-12-[(4-nitrophenyl)methoxyimino]-4-(4-phenylphenoxy)-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 3957209

Frequently Asked Questions

What is the IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-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)-N-propylprop-2-enamide?
The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-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)-N-propylprop-2-enamide (CID 6626251) is N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-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)-N-propylprop-2-enamide.
What is the SMILES notation for N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-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)-N-propylprop-2-enamide?
The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-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)-N-propylprop-2-enamide is C=CCO[C@@]12Oc3ccc(OCc4ccccc4F)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(CCC)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32.
What is the InChIKey of N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-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)-N-propylprop-2-enamide?
The InChIKey is MPZMRCZZSPTUNS-NVWNWGDLSA-N. The full InChI is InChI=1S/C53H59FN4O11/c1-3-27-56(50(61)26-19-36-15-20-40(21-16-36)57(62)63)49-33-47(55-68-34-37-17-22-41(23-18-37)58(64)65)44-31-38(11-7-9-28-59)43(13-8-10-29-60)51-45-32-42(66-35-39-12-5-6-14-46(39)54)24-25-48(45)69-53(49,52(44)51)67-30-4-2/h4-6,12,14-26,31-32,38,43,49,51-52,59-60H,2-3,7-11,13,27-30,33-35H2,1H3/t38-,43+,49-,51+,52+,53+/m0/s1.
What are the key properties of N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-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)-N-propylprop-2-enamide?
N-[(1S,9S,10S,15R,16R,17S)-4-[(2-fluorophenyl)methoxy]-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)-N-propylprop-2-enamide has a molecular weight of 947.07 g/mol, XLogP of 10.01, 24 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-[(2-fluorophenyl)methoxy]-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)-N-propylprop-2-enamide is sourced from PubChem (CID 6626251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).