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

C60H69N3O13 — CID 6634577

IUPAC2-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
SMILESC=CCO[C@@]12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(CCOCCO)C(=O)OCCOCc1ccccc1)[C@H]32
InChIInChI=1S/C60H69N3O13/c1-2-33-73-60-56(62(29-34-70-35-32-66)59(67)72-37-36-71-41-43-13-5-3-6-14-43)40-54(61-74-42-44-19-23-48(24-20-44)63(68)69)52-38-47(17-9-11-30-64)51(18-10-12-31-65)57(58(52)60)53-39-50(27-28-55(53)76-60)75-49-25-21-46(22-26-49)45-15-7-4-8-16-45/h2-8,13-16,19-28,38-39,47,51,56-58,64-66H,1,9-12,17-18,29-37,40-42H2/t47-,51+,56-,57+,58+,60+/m0/s1
InChIKeyMHBJJKNRTSVWFV-FSXBOHHMSA-N
MW1040.22 g/mol
LogP10.55
Rot. Bonds29

About 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

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 (PubChem CID 6634577) has the molecular formula C60H69N3O13 and a molecular weight of 1040.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID6634577
Molecular FormulaC60H69N3O13
Molecular Weight1040.22 g/mol
Exact Mass1039.48
IUPAC Name2-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
SMILESC=CCO[C@@]12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)C[C@@H]1N(CCOCCO)C(=O)OCCOCc1ccccc1)[C@H]32
InChIInChI=1S/C60H69N3O13/c1-2-33-73-60-56(62(29-34-70-35-32-66)59(67)72-37-36-71-41-43-13-5-3-6-14-43)40-54(61-74-42-44-19-23-48(24-20-44)63(68)69)52-38-47(17-9-11-30-64)51(18-10-12-31-65)57(58(52)60)53-39-50(27-28-55(53)76-60)75-49-25-21-46(22-26-49)45-15-7-4-8-16-45/h2-8,13-16,19-28,38-39,47,51,56-58,64-66H,1,9-12,17-18,29-37,40-42H2/t47-,51+,56-,57+,58+,60+/m0/s1
InChIKeyMHBJJKNRTSVWFV-FSXBOHHMSA-N
XLogP10.55
TPSA201.11 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.22
LogP ≤ 510.55
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-[(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 with MolForge

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Related Compounds

2-phenylmethoxyethyl 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]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 4682789
2-phenylmethoxyethyl 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-[(4-fluorophenyl)methyl]carbamate
CID 3295005
2-phenylmethoxyethyl N-[(1S,9S,10S,15R,16R,17S)-4-[2-(aziridin-1-yl)ethoxy]-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 6634569
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]cyclopropanecarboxamide
CID 6634607
2-chloroethyl N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-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 3504775
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
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
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
ethyl 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-[2-(2-hydroxyethoxy)ethyl]carbamate
CID 3951211
(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-[(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
(4-nitrophenyl) 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-propylcarbamate
CID 3906736

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCO[C@@]12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccc([N+](=O)[O-])cc4)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-[(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?
The InChIKey is MHBJJKNRTSVWFV-FSXBOHHMSA-N. The full InChI is InChI=1S/C60H69N3O13/c1-2-33-73-60-56(62(29-34-70-35-32-66)59(67)72-37-36-71-41-43-13-5-3-6-14-43)40-54(61-74-42-44-19-23-48(24-20-44)63(68)69)52-38-47(17-9-11-30-64)51(18-10-12-31-65)57(58(52)60)53-39-50(27-28-55(53)76-60)75-49-25-21-46(22-26-49)45-15-7-4-8-16-45/h2-8,13-16,19-28,38-39,47,51,56-58,64-66H,1,9-12,17-18,29-37,40-42H2/t47-,51+,56-,57+,58+,60+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1040.22 g/mol, XLogP of 10.55, 29 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-[(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 is sourced from PubChem (CID 6634577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).