[(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[2-[2-[(E,3Z)-3-acetyloxyimino-3-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(2-methylbenzoyl)carbazol-3-yl]prop-1-enoxy]ethoxy]ethyl]carbonimidoyl]-6-(2-methylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate

C72H62N6O12 — CID 59271195

IUPAC[(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[2-[2-[(E,3Z)-3-acetyloxyimino-3-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(2-methylbenzoyl)carbazol-3-yl]prop-1-enoxy]ethoxy]ethyl]carbonimidoyl]-6-(2-methylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(/C=C/OCCOCC/C(=N/OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2-c1ccc(/C(C)=N/OC(C)=O)cc1)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2-c1ccc(/C(C)=N/OC(C)=O)cc1
InChIInChI=1S/C72H62N6O12/c1-43-13-9-11-15-59(43)71(83)55-23-31-69-63(41-55)61-39-53(21-29-67(61)77(69)57-25-17-51(18-26-57)45(3)73-87-47(5)79)65(75-89-49(7)81)33-35-85-37-38-86-36-34-66(76-90-50(8)82)54-22-30-68-62(40-54)64-42-56(72(84)60-16-12-10-14-44(60)2)24-32-70(64)78(68)58-27-19-52(20-28-58)46(4)74-88-48(6)80/h9-33,35,39-42H,34,36-38H2,1-8H3/b35-33+,73-45+,74-46+,75-65-,76-66-
InChIKeyHLAZGHPHXPOAEM-AZCORUHYSA-N
MW1203.32 g/mol
LogP13.71
Rot. Bonds22

About [(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[2-[2-[(E,3Z)-3-acetyloxyimino-3-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(2-methylbenzoyl)carbazol-3-yl]prop-1-enoxy]ethoxy]ethyl]carbonimidoyl]-6-(2-methylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate

[(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[2-[2-[(E,3Z)-3-acetyloxyimino-3-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(2-methylbenzoyl)carbazol-3-yl]prop-1-enoxy]ethoxy]ethyl]carbonimidoyl]-6-(2-methylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate (PubChem CID 59271195) has the molecular formula C72H62N6O12 and a molecular weight of 1203.32 g/mol. Its IUPAC name is [(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[2-[2-[(E,3Z)-3-acetyloxyimino-3-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(2-methylbenzoyl)carbazol-3-yl]prop-1-enoxy]ethoxy]ethyl]carbonimidoyl]-6-(2-methylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[2-[2-[(E,3Z)-3-acetyloxyimino-3-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(2-methylbenzoyl)carbazol-3-yl]prop-1-enoxy]ethoxy]ethyl]carbonimidoyl]-6-(2-methylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
PubChem CID59271195
Molecular FormulaC72H62N6O12
Molecular Weight1203.32 g/mol
Exact Mass1202.44
IUPAC Name[(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[2-[2-[(E,3Z)-3-acetyloxyimino-3-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(2-methylbenzoyl)carbazol-3-yl]prop-1-enoxy]ethoxy]ethyl]carbonimidoyl]-6-(2-methylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(/C=C/OCCOCC/C(=N/OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2-c1ccc(/C(C)=N/OC(C)=O)cc1)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2-c1ccc(/C(C)=N/OC(C)=O)cc1
InChIInChI=1S/C72H62N6O12/c1-43-13-9-11-15-59(43)71(83)55-23-31-69-63(41-55)61-39-53(21-29-67(61)77(69)57-25-17-51(18-26-57)45(3)73-87-47(5)79)65(75-89-49(7)81)33-35-85-37-38-86-36-34-66(76-90-50(8)82)54-22-30-68-62(40-54)64-42-56(72(84)60-16-12-10-14-44(60)2)24-32-70(64)78(68)58-27-19-52(20-28-58)46(4)74-88-48(6)80/h9-33,35,39-42H,34,36-38H2,1-8H3/b35-33+,73-45+,74-46+,75-65-,76-66-
InChIKeyHLAZGHPHXPOAEM-AZCORUHYSA-N
XLogP13.71
TPSA217.10 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.32
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[2-[2-[(E,3Z)-3-acetyloxyimino-3-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(2-methylbenzoyl)carbazol-3-yl]prop-1-enoxy]ethoxy]ethyl]carbonimidoyl]-6-(2-methylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[2-[2-[(E,3Z)-3-acetyloxyimino-3-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(2-methylbenzoyl)carbazol-3-yl]prop-1-enoxy]ethoxy]ethyl]carbonimidoyl]-6-(2-methylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate?
The IUPAC name of [(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[2-[2-[(E,3Z)-3-acetyloxyimino-3-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(2-methylbenzoyl)carbazol-3-yl]prop-1-enoxy]ethoxy]ethyl]carbonimidoyl]-6-(2-methylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate (CID 59271195) is [(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[2-[2-[(E,3Z)-3-acetyloxyimino-3-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(2-methylbenzoyl)carbazol-3-yl]prop-1-enoxy]ethoxy]ethyl]carbonimidoyl]-6-(2-methylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[2-[2-[(E,3Z)-3-acetyloxyimino-3-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(2-methylbenzoyl)carbazol-3-yl]prop-1-enoxy]ethoxy]ethyl]carbonimidoyl]-6-(2-methylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate?
The canonical SMILES for [(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[2-[2-[(E,3Z)-3-acetyloxyimino-3-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(2-methylbenzoyl)carbazol-3-yl]prop-1-enoxy]ethoxy]ethyl]carbonimidoyl]-6-(2-methylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate is CC(=O)O/N=C(/C=C/OCCOCC/C(=N/OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2-c1ccc(/C(C)=N/OC(C)=O)cc1)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2-c1ccc(/C(C)=N/OC(C)=O)cc1.
What is the InChIKey of [(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[2-[2-[(E,3Z)-3-acetyloxyimino-3-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(2-methylbenzoyl)carbazol-3-yl]prop-1-enoxy]ethoxy]ethyl]carbonimidoyl]-6-(2-methylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate?
The InChIKey is HLAZGHPHXPOAEM-AZCORUHYSA-N. The full InChI is InChI=1S/C72H62N6O12/c1-43-13-9-11-15-59(43)71(83)55-23-31-69-63(41-55)61-39-53(21-29-67(61)77(69)57-25-17-51(18-26-57)45(3)73-87-47(5)79)65(75-89-49(7)81)33-35-85-37-38-86-36-34-66(76-90-50(8)82)54-22-30-68-62(40-54)64-42-56(72(84)60-16-12-10-14-44(60)2)24-32-70(64)78(68)58-27-19-52(20-28-58)46(4)74-88-48(6)80/h9-33,35,39-42H,34,36-38H2,1-8H3/b35-33+,73-45+,74-46+,75-65-,76-66-.
What are the key properties of [(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[2-[2-[(E,3Z)-3-acetyloxyimino-3-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(2-methylbenzoyl)carbazol-3-yl]prop-1-enoxy]ethoxy]ethyl]carbonimidoyl]-6-(2-methylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate?
[(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[2-[2-[(E,3Z)-3-acetyloxyimino-3-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(2-methylbenzoyl)carbazol-3-yl]prop-1-enoxy]ethoxy]ethyl]carbonimidoyl]-6-(2-methylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate has a molecular weight of 1203.32 g/mol, XLogP of 13.71, 22 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-[3-[(Z)-N-acetyloxy-C-[2-[2-[(E,3Z)-3-acetyloxyimino-3-[9-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]phenyl]-6-(2-methylbenzoyl)carbazol-3-yl]prop-1-enoxy]ethoxy]ethyl]carbonimidoyl]-6-(2-methylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate is sourced from PubChem (CID 59271195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).