dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-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

C67H97FN4O11 — CID 6634388

IUPACdodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-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
SMILESC=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)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)OCCCCCCCCCCCC)[C@H]32
InChIInChI=1S/C67H97FN4O11/c1-4-7-9-11-13-15-17-19-21-25-41-69-65(75)82-56-39-40-61-59(47-56)63-57(30-24-27-43-74)53(29-23-26-42-73)46-58-60(70-81-50-52-33-37-55(38-34-52)72(77)78)48-62(67(83-61,64(58)63)80-44-6-3)71(49-51-31-35-54(68)36-32-51)66(76)79-45-28-22-20-18-16-14-12-10-8-5-2/h6,31-40,46-47,53,57,62-64,73-74H,3-5,7-30,41-45,48-50H2,1-2H3,(H,69,75)/t53-,57+,62-,63+,64+,67+/m0/s1
InChIKeyIPHPJIGLRSLEDC-BNTIAXRQSA-N
MW1153.53 g/mol
LogP16.14
Rot. Bonds41

About dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-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

dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-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 (PubChem CID 6634388) has the molecular formula C67H97FN4O11 and a molecular weight of 1153.53 g/mol. Its IUPAC name is dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-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.

Molecular Properties

Compound Namedodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-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
PubChem CID6634388
Molecular FormulaC67H97FN4O11
Molecular Weight1153.53 g/mol
Exact Mass1152.71
IUPAC Namedodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-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
SMILESC=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)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)OCCCCCCCCCCCC)[C@H]32
InChIInChI=1S/C67H97FN4O11/c1-4-7-9-11-13-15-17-19-21-25-41-69-65(75)82-56-39-40-61-59(47-56)63-57(30-24-27-43-74)53(29-23-26-42-73)46-58-60(70-81-50-52-33-37-55(38-34-52)72(77)78)48-62(67(83-61,64(58)63)80-44-6-3)71(49-51-31-35-54(68)36-32-51)66(76)79-45-28-22-20-18-16-14-12-10-8-5-2/h6,31-40,46-47,53,57,62-64,73-74H,3-5,7-30,41-45,48-50H2,1-2H3,(H,69,75)/t53-,57+,62-,63+,64+,67+/m0/s1
InChIKeyIPHPJIGLRSLEDC-BNTIAXRQSA-N
XLogP16.14
TPSA191.52 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds41
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.53
LogP ≤ 516.14
H-Bond Donors ≤ 53
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-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 with MolForge

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Related Compounds

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
dodecyl N-[(4-fluorophenyl)methyl]-N-[4-hydroxy-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]carbamate
CID 3279300
dodecyl 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-[(4-fluorophenyl)methyl]carbamate
CID 4013122
2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-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 3542078
but-3-enyl N-[4-(dodecylcarbamoyloxy)-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 4214189
2-phenylmethoxyethyl N-[4-(dodecylcarbamoyloxy)-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-propylcarbamate
CID 4270139
dodecyl N-[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-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 3948903
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
dodecyl N-(1,3-benzodioxol-5-ylmethyl)-N-[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]carbamate
CID 4542994
(4-nitrophenyl) N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(dodecylcarbamoyloxy)-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 3947119
methyl N-[4-(dodecylcarbamoyloxy)-15,16-bis(4-hydroxybutyl)-12-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 5111484
(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

Frequently Asked Questions

What is the IUPAC name of dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-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?
The IUPAC name of dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-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 6634388) is dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-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.
What is the SMILES notation for dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-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?
The canonical SMILES for dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-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 is C=CCO[C@@]12Oc3ccc(OC(=O)NCCCCCCCCCCCC)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)OCCCCCCCCCCCC)[C@H]32.
What is the InChIKey of dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-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?
The InChIKey is IPHPJIGLRSLEDC-BNTIAXRQSA-N. The full InChI is InChI=1S/C67H97FN4O11/c1-4-7-9-11-13-15-17-19-21-25-41-69-65(75)82-56-39-40-61-59(47-56)63-57(30-24-27-43-74)53(29-23-26-42-73)46-58-60(70-81-50-52-33-37-55(38-34-52)72(77)78)48-62(67(83-61,64(58)63)80-44-6-3)71(49-51-31-35-54(68)36-32-51)66(76)79-45-28-22-20-18-16-14-12-10-8-5-2/h6,31-40,46-47,53,57,62-64,73-74H,3-5,7-30,41-45,48-50H2,1-2H3,(H,69,75)/t53-,57+,62-,63+,64+,67+/m0/s1.
What are the key properties of dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-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?
dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-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 has a molecular weight of 1153.53 g/mol, XLogP of 16.14, 41 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl N-[(1S,9S,10S,15R,16R,17S)-4-(dodecylcarbamoyloxy)-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 is sourced from PubChem (CID 6634388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).