2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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

C59H64N2O12 — CID 6633502

IUPAC2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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
SMILESC=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)OCCOCc1ccccc1)[C@H]32
InChIInChI=1S/C59H64N2O12/c1-2-28-70-59-55(61(36-43-22-24-53-54(32-43)69-40-68-53)58(65)67-30-29-66-38-41-14-5-3-6-15-41)35-51(60-71-39-42-16-7-4-8-17-42)49-33-45(19-9-11-26-62)48(21-10-12-27-63)56(57(49)59)50-34-47(23-25-52(50)73-59)72-46-20-13-18-44(31-46)37-64/h2-8,13-18,20,22-25,31-34,37,45,48,55-57,62-63H,1,9-12,19,21,26-30,35-36,38-40H2/t45-,48+,55-,56+,57+,59+/m0/s1
InChIKeyFEKUXPRXHYLAJE-SDVUUOABSA-N
MW993.16 g/mol
LogP10.71
Rot. Bonds25

About 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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

2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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 (PubChem CID 6633502) has the molecular formula C59H64N2O12 and a molecular weight of 993.16 g/mol. Its IUPAC name is 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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.

Molecular Properties

Compound Name2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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
PubChem CID6633502
Molecular FormulaC59H64N2O12
Molecular Weight993.16 g/mol
Exact Mass992.45
IUPAC Name2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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
SMILESC=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)OCCOCc1ccccc1)[C@H]32
InChIInChI=1S/C59H64N2O12/c1-2-28-70-59-55(61(36-43-22-24-53-54(32-43)69-40-68-53)58(65)67-30-29-66-38-41-14-5-3-6-15-41)35-51(60-71-39-42-16-7-4-8-17-42)49-33-45(19-9-11-26-62)48(21-10-12-27-63)56(57(49)59)50-34-47(23-25-52(50)73-59)72-46-20-13-18-44(31-46)37-64/h2-8,13-18,20,22-25,31-34,37,45,48,55-57,62-63H,1,9-12,19,21,26-30,35-36,38-40H2/t45-,48+,55-,56+,57+,59+/m0/s1
InChIKeyFEKUXPRXHYLAJE-SDVUUOABSA-N
XLogP10.71
TPSA164.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.16
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

Analyze 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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 with MolForge

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Related Compounds

2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-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 6627502
N-(1,3-benzodioxol-5-ylmethyl)-3-cyclopentyl-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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]propanamide
CID 6633547
2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-[(6-methyl-2-pyridinyl)methoxy]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
CID 3354401
dodecyl N-[(4-fluorophenyl)methyl]-N-[4-(3-formylphenoxy)-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 4255314
2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-(ethylcarbamoyloxy)-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]carbamate
CID 6632067
ethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4,9-bis(prop-2-enoxy)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
CID 4010664
2-phenylmethoxyethyl 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 4683042
2-chloroethyl N-(1,3-benzodioxol-5-ylmethyl)-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]carbamate
CID 5209683
2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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]carbamate
CID 6632058
but-3-enyl N-(1,3-benzodioxol-5-ylmethyl)-N-[15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-4-(2-phenylsulfanylethoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]carbamate
CID 5209679
2-phenylmethoxyethyl N-[4-(3-formylphenoxy)-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-methylcarbamate
CID 3887628
N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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-propyl-1,3-benzodioxole-5-carboxamide
CID 6629757

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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?
The IUPAC name of 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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 6633502) is 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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.
What is the SMILES notation for 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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?
The canonical SMILES for 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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 is C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(Cc1ccc4c(c1)OCO4)C(=O)OCCOCc1ccccc1)[C@H]32.
What is the InChIKey of 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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?
The InChIKey is FEKUXPRXHYLAJE-SDVUUOABSA-N. The full InChI is InChI=1S/C59H64N2O12/c1-2-28-70-59-55(61(36-43-22-24-53-54(32-43)69-40-68-53)58(65)67-30-29-66-38-41-14-5-3-6-15-41)35-51(60-71-39-42-16-7-4-8-17-42)49-33-45(19-9-11-26-62)48(21-10-12-27-63)56(57(49)59)50-34-47(23-25-52(50)73-59)72-46-20-13-18-44(31-46)37-64/h2-8,13-18,20,22-25,31-34,37,45,48,55-57,62-63H,1,9-12,19,21,26-30,35-36,38-40H2/t45-,48+,55-,56+,57+,59+/m0/s1.
What are the key properties of 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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?
2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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 has a molecular weight of 993.16 g/mol, XLogP of 10.71, 25 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyethyl N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-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 is sourced from PubChem (CID 6633502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).