[(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

C58H61FN4O10 — CID 6633775

IUPAC[(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
SMILESC=CCO[C@@]12Oc3ccc(OC(=O)NCc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32
InChIInChI=1S/C58H61FN4O10/c1-2-33-70-58-53(62(38-42-19-24-45(59)25-20-42)54(66)30-23-40-21-26-46(27-22-40)63(68)69)36-51(61-71-39-43-15-7-4-8-16-43)49-34-44(17-9-11-31-64)48(18-10-12-32-65)55(56(49)58)50-35-47(28-29-52(50)73-58)72-57(67)60-37-41-13-5-3-6-14-41/h2-8,13-16,19-30,34-35,44,48,53,55-56,64-65H,1,9-12,17-18,31-33,36-39H2,(H,60,67)/t44-,48+,53-,55+,56+,58+/m0/s1
InChIKeyXKJJDAPNKGMCPH-RYYMXUEDSA-N
MW993.14 g/mol
LogP10.60
Rot. Bonds23

About [(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

[(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 (PubChem CID 6633775) has the molecular formula C58H61FN4O10 and a molecular weight of 993.14 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID6633775
Molecular FormulaC58H61FN4O10
Molecular Weight993.14 g/mol
Exact Mass992.44
IUPAC Name[(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
SMILESC=CCO[C@@]12Oc3ccc(OC(=O)NCc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32
InChIInChI=1S/C58H61FN4O10/c1-2-33-70-58-53(62(38-42-19-24-45(59)25-20-42)54(66)30-23-40-21-26-46(27-22-40)63(68)69)36-51(61-71-39-43-15-7-4-8-16-43)49-34-44(17-9-11-31-64)48(18-10-12-32-65)55(56(49)58)50-35-47(28-29-52(50)73-58)72-57(67)60-37-41-13-5-3-6-14-41/h2-8,13-16,19-30,34-35,44,48,53,55-56,64-65H,1,9-12,17-18,31-33,36-39H2,(H,60,67)/t44-,48+,53-,55+,56+,58+/m0/s1
InChIKeyXKJJDAPNKGMCPH-RYYMXUEDSA-N
XLogP10.60
TPSA182.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.14
LogP ≤ 510.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 [(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 with MolForge

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Related Compounds

methyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-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-[(4-fluorophenyl)methyl]carbamate
CID 6634330
(4-nitrophenyl) N-[4-(benzylcarbamoyloxy)-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-[(4-fluorophenyl)methyl]carbamate
CID 4319908
[(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
(4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-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]carbamate
CID 6633522
ethyl N-[(1S,9S,10S,15R,16R,17S)-4-(ethylcarbamoyloxy)-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-[(4-fluorophenyl)methyl]carbamate
CID 6634342
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
[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)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-10-[methyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]-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 6631726
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
[(1S,9S,10S,15R,16R,17S)-10-[dodecanoyl-[(4-fluorophenyl)methyl]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 6633745
ethyl N-[(1S,9S,10S,15R,16R,17S)-4-(benzylcarbamoyloxy)-12-ethoxyimino-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-[(4-fluorophenyl)methyl]carbamate
CID 6632190
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCO[C@@]12Oc3ccc(OC(=O)NCc4ccccc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1)[C@H]32.
What is the InChIKey of [(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?
The InChIKey is XKJJDAPNKGMCPH-RYYMXUEDSA-N. The full InChI is InChI=1S/C58H61FN4O10/c1-2-33-70-58-53(62(38-42-19-24-45(59)25-20-42)54(66)30-23-40-21-26-46(27-22-40)63(68)69)36-51(61-71-39-43-15-7-4-8-16-43)49-34-44(17-9-11-31-64)48(18-10-12-32-65)55(56(49)58)50-35-47(28-29-52(50)73-58)72-57(67)60-37-41-13-5-3-6-14-41/h2-8,13-16,19-30,34-35,44,48,53,55-56,64-65H,1,9-12,17-18,31-33,36-39H2,(H,60,67)/t44-,48+,53-,55+,56+,58+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 993.14 g/mol, XLogP of 10.60, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 6633775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).