N-[(1S,9S,10S,15R,16R,17S)-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-[(4-fluorophenyl)methyl]dodecanamide

C55H75FN2O7 — CID 6635890

IUPACN-[(1S,9S,10S,15R,16R,17S)-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-[(4-fluorophenyl)methyl]dodecanamide
SMILESC=CCO[C@@]12Oc3ccc(Oc4ccc(C)c(C)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)CCCCCCCCCCC)[C@H]32
InChIInChI=1S/C55H75FN2O7/c1-6-8-9-10-11-12-13-14-15-22-52(61)58(38-41-24-26-43(56)27-25-41)51-37-49(57-62-5)47-35-42(20-16-18-31-59)46(21-17-19-32-60)53-48-36-45(64-44-28-23-39(3)40(4)34-44)29-30-50(48)65-55(51,54(47)53)63-33-7-2/h7,23-30,34-36,42,46,51,53-54,59-60H,2,6,8-22,31-33,37-38H2,1,3-5H3/t42-,46+,51-,53+,54+,55+/m0/s1
InChIKeyZBUVAMWJQDYTPB-BYMWNPSCSA-N
MW895.21 g/mol
LogP12.45
Rot. Bonds27

About N-[(1S,9S,10S,15R,16R,17S)-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-[(4-fluorophenyl)methyl]dodecanamide

N-[(1S,9S,10S,15R,16R,17S)-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-[(4-fluorophenyl)methyl]dodecanamide (PubChem CID 6635890) has the molecular formula C55H75FN2O7 and a molecular weight of 895.21 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-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-[(4-fluorophenyl)methyl]dodecanamide.

Molecular Properties

Compound NameN-[(1S,9S,10S,15R,16R,17S)-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-[(4-fluorophenyl)methyl]dodecanamide
PubChem CID6635890
Molecular FormulaC55H75FN2O7
Molecular Weight895.21 g/mol
Exact Mass894.56
IUPAC NameN-[(1S,9S,10S,15R,16R,17S)-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-[(4-fluorophenyl)methyl]dodecanamide
SMILESC=CCO[C@@]12Oc3ccc(Oc4ccc(C)c(C)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)CCCCCCCCCCC)[C@H]32
InChIInChI=1S/C55H75FN2O7/c1-6-8-9-10-11-12-13-14-15-22-52(61)58(38-41-24-26-43(56)27-25-41)51-37-49(57-62-5)47-35-42(20-16-18-31-59)46(21-17-19-32-60)53-48-36-45(64-44-28-23-39(3)40(4)34-44)29-30-50(48)65-55(51,54(47)53)63-33-7-2/h7,23-30,34-36,42,46,51,53-54,59-60H,2,6,8-22,31-33,37-38H2,1,3-5H3/t42-,46+,51-,53+,54+,55+/m0/s1
InChIKeyZBUVAMWJQDYTPB-BYMWNPSCSA-N
XLogP12.45
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.21
LogP ≤ 512.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-methyldodecanamide
CID 3588059
ethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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 6632182
N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-4-(4-methylsulfanylphenoxy)-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]dodecanamide
CID 6633019
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
3-cyclopentyl-N-[4-(3,4-dimethylphenoxy)-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-[(4-fluorophenyl)methyl]propanamide
CID 4552477
N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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-[(4-fluorophenyl)methyl]dodecanamide
CID 3647429
N-[(4-fluorophenyl)methyl]-N-[4-(3-formyl-4-methoxyphenoxy)-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]dodecanamide
CID 5032935
N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-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-[2-(2-hydroxyethoxy)ethyl]dodecanamide
CID 6632482
N-[4-(3,4-dimethylphenoxy)-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-(naphthalen-1-ylmethyl)dodecanamide
CID 5008934
N-(1,3-benzodioxol-5-ylmethyl)-N-[4-(3-formyl-4-methoxyphenoxy)-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]dodecanamide
CID 3409014
methyl N-[(4-fluorophenyl)methyl]-N-[4-(3-formyl-4-methoxyphenoxy)-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]carbamate
CID 4253841
N-[15,16-bis(4-hydroxybutyl)-4-naphthalen-2-yloxy-12-(oxan-2-yloxyimino)-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]dodecanamide
CID 4233740

Frequently Asked Questions

What is the IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-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-[(4-fluorophenyl)methyl]dodecanamide?
The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-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-[(4-fluorophenyl)methyl]dodecanamide (CID 6635890) is N-[(1S,9S,10S,15R,16R,17S)-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-[(4-fluorophenyl)methyl]dodecanamide.
What is the SMILES notation for N-[(1S,9S,10S,15R,16R,17S)-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-[(4-fluorophenyl)methyl]dodecanamide?
The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-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-[(4-fluorophenyl)methyl]dodecanamide is C=CCO[C@@]12Oc3ccc(Oc4ccc(C)c(C)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)CCCCCCCCCCC)[C@H]32.
What is the InChIKey of N-[(1S,9S,10S,15R,16R,17S)-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-[(4-fluorophenyl)methyl]dodecanamide?
The InChIKey is ZBUVAMWJQDYTPB-BYMWNPSCSA-N. The full InChI is InChI=1S/C55H75FN2O7/c1-6-8-9-10-11-12-13-14-15-22-52(61)58(38-41-24-26-43(56)27-25-41)51-37-49(57-62-5)47-35-42(20-16-18-31-59)46(21-17-19-32-60)53-48-36-45(64-44-28-23-39(3)40(4)34-44)29-30-50(48)65-55(51,54(47)53)63-33-7-2/h7,23-30,34-36,42,46,51,53-54,59-60H,2,6,8-22,31-33,37-38H2,1,3-5H3/t42-,46+,51-,53+,54+,55+/m0/s1.
What are the key properties of N-[(1S,9S,10S,15R,16R,17S)-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-[(4-fluorophenyl)methyl]dodecanamide?
N-[(1S,9S,10S,15R,16R,17S)-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-[(4-fluorophenyl)methyl]dodecanamide has a molecular weight of 895.21 g/mol, XLogP of 12.45, 27 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,9S,10S,15R,16R,17S)-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-[(4-fluorophenyl)methyl]dodecanamide is sourced from PubChem (CID 6635890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).