2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]carbamate

C51H67N3O13 — CID 6633138

IUPAC2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]carbamate
SMILESC=CCO[C@@]12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(CCOCCO)C(=O)OCCOCc1ccccc1)[C@H]32
InChIInChI=1S/C51H67N3O13/c1-5-26-64-51-46(53(22-27-61-28-25-57)49(58)63-30-29-62-35-36-14-7-6-8-15-36)34-44(52-67-50(2,3)4)42-31-37(16-9-11-23-55)41(19-10-12-24-56)47(48(42)51)43-33-40(20-21-45(43)66-51)65-39-18-13-17-38(32-39)54(59)60/h5-8,13-15,17-18,20-21,31-33,37,41,46-48,55-57H,1,9-12,16,19,22-30,34-35H2,2-4H3/t37-,41+,46-,47+,48+,51+/m0/s1
InChIKeyWREHFKKVUGZFQK-FDDSGZMLSA-N
MW930.10 g/mol
LogP8.48
Rot. Bonds26

About 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]carbamate

2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 6633138) has the molecular formula C51H67N3O13 and a molecular weight of 930.10 g/mol. Its IUPAC name is 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]carbamate.

Molecular Properties

Compound Name2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]carbamate
PubChem CID6633138
Molecular FormulaC51H67N3O13
Molecular Weight930.10 g/mol
Exact Mass929.47
IUPAC Name2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]carbamate
SMILESC=CCO[C@@]12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(CCOCCO)C(=O)OCCOCc1ccccc1)[C@H]32
InChIInChI=1S/C51H67N3O13/c1-5-26-64-51-46(53(22-27-61-28-25-57)49(58)63-30-29-62-35-36-14-7-6-8-15-36)34-44(52-67-50(2,3)4)42-31-37(16-9-11-23-55)41(19-10-12-24-56)47(48(42)51)43-33-40(20-21-45(43)66-51)65-39-18-13-17-38(32-39)54(59)60/h5-8,13-15,17-18,20-21,31-33,37,41,46-48,55-57H,1,9-12,16,19,22-30,34-35H2,2-4H3/t37-,41+,46-,47+,48+,51+/m0/s1
InChIKeyWREHFKKVUGZFQK-FDDSGZMLSA-N
XLogP8.48
TPSA201.11 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.10
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]carbamate with MolForge

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Related Compounds

dodecyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 6633123
but-3-enyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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 6633810
2-chloroethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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 6633825
benzyl N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-methylcarbamate
CID 3959611
2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-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]carbamate
CID 6634577
2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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 6633134
ethyl 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-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 4553371
N-[15,16-bis(4-hydroxybutyl)-4-(3-nitrophenoxy)-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]cyclopropanecarboxamide
CID 3999649
(4-nitrophenyl) 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-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 6634588
2-phenylmethoxyethyl N-[4-(3,4-dimethylphenoxy)-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-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 3498818
2-chloroethyl N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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]carbamate
CID 4273160
ethyl N-[15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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]carbamate
CID 4544988

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]carbamate?
The IUPAC name of 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]carbamate (CID 6633138) is 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]carbamate.
What is the SMILES notation for 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]carbamate?
The canonical SMILES for 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]carbamate is C=CCO[C@@]12Oc3ccc(Oc4cccc([N+](=O)[O-])c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC(C)(C)C)C[C@@H]1N(CCOCCO)C(=O)OCCOCc1ccccc1)[C@H]32.
What is the InChIKey of 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]carbamate?
The InChIKey is WREHFKKVUGZFQK-FDDSGZMLSA-N. The full InChI is InChI=1S/C51H67N3O13/c1-5-26-64-51-46(53(22-27-61-28-25-57)49(58)63-30-29-62-35-36-14-7-6-8-15-36)34-44(52-67-50(2,3)4)42-31-37(16-9-11-23-55)41(19-10-12-24-56)47(48(42)51)43-33-40(20-21-45(43)66-51)65-39-18-13-17-38(32-39)54(59)60/h5-8,13-15,17-18,20-21,31-33,37,41,46-48,55-57H,1,9-12,16,19,22-30,34-35H2,2-4H3/t37-,41+,46-,47+,48+,51+/m0/s1.
What are the key properties of 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]carbamate?
2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 930.10 g/mol, XLogP of 8.48, 26 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-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-[2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 6633138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).