methyl 3-[N-acetyloxy-C-[N-acetyloxy-C-[4-[3-[4-[3-[4-[9-[4-[N-acetyloxy-C-(N-acetyloxy-C-ethylcarbonimidoyl)carbonimidoyl]phenyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazole-3-carbonyl]phenoxy]propoxy]benzoyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazol-9-yl]phenyl]carbonimidoyl]carbonimidoyl]benzoate

C87H78N8O18 — CID 59271193

IUPACmethyl 3-[N-acetyloxy-C-[N-acetyloxy-C-[4-[3-[4-[3-[4-[9-[4-[N-acetyloxy-C-(N-acetyloxy-C-ethylcarbonimidoyl)carbonimidoyl]phenyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazole-3-carbonyl]phenoxy]propoxy]benzoyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazol-9-yl]phenyl]carbonimidoyl]carbonimidoyl]benzoate
SMILESCCC(=NOC(C)=O)C(=NOC(C)=O)c1ccc(-n2c3ccc(C(=O)c4ccc(OCCCOc5ccc(C(=O)c6ccc7c(c6)c6cc(C(=NOC(C)=O)C(C)C)ccc6n7-c6ccc(C(=NOC(C)=O)C(=NOC(C)=O)c7cccc(C(=O)OC)c7)cc6)cc5)cc4)cc3c3cc(C(=NOC(C)=O)C(C)C)ccc32)cc1
InChIInChI=1S/C87H78N8O18/c1-13-75(88-108-51(6)96)82(91-111-54(9)99)57-18-30-67(31-19-57)94-76-38-26-62(80(49(2)3)89-109-52(7)97)45-71(76)73-47-64(28-40-78(73)94)85(102)59-22-34-69(35-23-59)106-42-15-43-107-70-36-24-60(25-37-70)86(103)65-29-41-79-74(48-65)72-46-63(81(50(4)5)90-110-53(8)98)27-39-77(72)95(79)68-32-20-58(21-33-68)83(92-112-55(10)100)84(93-113-56(11)101)61-16-14-17-66(44-61)87(104)105-12/h14,16-41,44-50H,13,15,42-43H2,1-12H3
InChIKeyVYVNKBSEUYPXRL-UHFFFAOYSA-N
MW1523.62 g/mol
LogP15.65
Rot. Bonds29

About methyl 3-[N-acetyloxy-C-[N-acetyloxy-C-[4-[3-[4-[3-[4-[9-[4-[N-acetyloxy-C-(N-acetyloxy-C-ethylcarbonimidoyl)carbonimidoyl]phenyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazole-3-carbonyl]phenoxy]propoxy]benzoyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazol-9-yl]phenyl]carbonimidoyl]carbonimidoyl]benzoate

methyl 3-[N-acetyloxy-C-[N-acetyloxy-C-[4-[3-[4-[3-[4-[9-[4-[N-acetyloxy-C-(N-acetyloxy-C-ethylcarbonimidoyl)carbonimidoyl]phenyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazole-3-carbonyl]phenoxy]propoxy]benzoyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazol-9-yl]phenyl]carbonimidoyl]carbonimidoyl]benzoate (PubChem CID 59271193) has the molecular formula C87H78N8O18 and a molecular weight of 1523.62 g/mol. Its IUPAC name is methyl 3-[N-acetyloxy-C-[N-acetyloxy-C-[4-[3-[4-[3-[4-[9-[4-[N-acetyloxy-C-(N-acetyloxy-C-ethylcarbonimidoyl)carbonimidoyl]phenyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazole-3-carbonyl]phenoxy]propoxy]benzoyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazol-9-yl]phenyl]carbonimidoyl]carbonimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[N-acetyloxy-C-[N-acetyloxy-C-[4-[3-[4-[3-[4-[9-[4-[N-acetyloxy-C-(N-acetyloxy-C-ethylcarbonimidoyl)carbonimidoyl]phenyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazole-3-carbonyl]phenoxy]propoxy]benzoyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazol-9-yl]phenyl]carbonimidoyl]carbonimidoyl]benzoate
PubChem CID59271193
Molecular FormulaC87H78N8O18
Molecular Weight1523.62 g/mol
Exact Mass1522.54
IUPAC Namemethyl 3-[N-acetyloxy-C-[N-acetyloxy-C-[4-[3-[4-[3-[4-[9-[4-[N-acetyloxy-C-(N-acetyloxy-C-ethylcarbonimidoyl)carbonimidoyl]phenyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazole-3-carbonyl]phenoxy]propoxy]benzoyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazol-9-yl]phenyl]carbonimidoyl]carbonimidoyl]benzoate
SMILESCCC(=NOC(C)=O)C(=NOC(C)=O)c1ccc(-n2c3ccc(C(=O)c4ccc(OCCCOc5ccc(C(=O)c6ccc7c(c6)c6cc(C(=NOC(C)=O)C(C)C)ccc6n7-c6ccc(C(=NOC(C)=O)C(=NOC(C)=O)c7cccc(C(=O)OC)c7)cc6)cc5)cc4)cc3c3cc(C(=NOC(C)=O)C(C)C)ccc32)cc1
InChIInChI=1S/C87H78N8O18/c1-13-75(88-108-51(6)96)82(91-111-54(9)99)57-18-30-67(31-19-57)94-76-38-26-62(80(49(2)3)89-109-52(7)97)45-71(76)73-47-64(28-40-78(73)94)85(102)59-22-34-69(35-23-59)106-42-15-43-107-70-36-24-60(25-37-70)86(103)65-29-41-79-74(48-65)72-46-63(81(50(4)5)90-110-53(8)98)27-39-77(72)95(79)68-32-20-58(21-33-68)83(92-112-55(10)100)84(93-113-56(11)101)61-16-14-17-66(44-61)87(104)105-12/h14,16-41,44-50H,13,15,42-43H2,1-12H3
InChIKeyVYVNKBSEUYPXRL-UHFFFAOYSA-N
XLogP15.65
TPSA320.72 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001523.62
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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 methyl 3-[N-acetyloxy-C-[N-acetyloxy-C-[4-[3-[4-[3-[4-[9-[4-[N-acetyloxy-C-(N-acetyloxy-C-ethylcarbonimidoyl)carbonimidoyl]phenyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazole-3-carbonyl]phenoxy]propoxy]benzoyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazol-9-yl]phenyl]carbonimidoyl]carbonimidoyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-acetyloxy-C-[N-acetyloxy-C-[4-[3-[4-[3-[4-[9-[4-[N-acetyloxy-C-(N-acetyloxy-C-ethylcarbonimidoyl)carbonimidoyl]phenyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazole-3-carbonyl]phenoxy]propoxy]benzoyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazol-9-yl]phenyl]carbonimidoyl]carbonimidoyl]benzoate?
The IUPAC name of methyl 3-[N-acetyloxy-C-[N-acetyloxy-C-[4-[3-[4-[3-[4-[9-[4-[N-acetyloxy-C-(N-acetyloxy-C-ethylcarbonimidoyl)carbonimidoyl]phenyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazole-3-carbonyl]phenoxy]propoxy]benzoyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazol-9-yl]phenyl]carbonimidoyl]carbonimidoyl]benzoate (CID 59271193) is methyl 3-[N-acetyloxy-C-[N-acetyloxy-C-[4-[3-[4-[3-[4-[9-[4-[N-acetyloxy-C-(N-acetyloxy-C-ethylcarbonimidoyl)carbonimidoyl]phenyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazole-3-carbonyl]phenoxy]propoxy]benzoyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazol-9-yl]phenyl]carbonimidoyl]carbonimidoyl]benzoate.
What is the SMILES notation for methyl 3-[N-acetyloxy-C-[N-acetyloxy-C-[4-[3-[4-[3-[4-[9-[4-[N-acetyloxy-C-(N-acetyloxy-C-ethylcarbonimidoyl)carbonimidoyl]phenyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazole-3-carbonyl]phenoxy]propoxy]benzoyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazol-9-yl]phenyl]carbonimidoyl]carbonimidoyl]benzoate?
The canonical SMILES for methyl 3-[N-acetyloxy-C-[N-acetyloxy-C-[4-[3-[4-[3-[4-[9-[4-[N-acetyloxy-C-(N-acetyloxy-C-ethylcarbonimidoyl)carbonimidoyl]phenyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazole-3-carbonyl]phenoxy]propoxy]benzoyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazol-9-yl]phenyl]carbonimidoyl]carbonimidoyl]benzoate is CCC(=NOC(C)=O)C(=NOC(C)=O)c1ccc(-n2c3ccc(C(=O)c4ccc(OCCCOc5ccc(C(=O)c6ccc7c(c6)c6cc(C(=NOC(C)=O)C(C)C)ccc6n7-c6ccc(C(=NOC(C)=O)C(=NOC(C)=O)c7cccc(C(=O)OC)c7)cc6)cc5)cc4)cc3c3cc(C(=NOC(C)=O)C(C)C)ccc32)cc1.
What is the InChIKey of methyl 3-[N-acetyloxy-C-[N-acetyloxy-C-[4-[3-[4-[3-[4-[9-[4-[N-acetyloxy-C-(N-acetyloxy-C-ethylcarbonimidoyl)carbonimidoyl]phenyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazole-3-carbonyl]phenoxy]propoxy]benzoyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazol-9-yl]phenyl]carbonimidoyl]carbonimidoyl]benzoate?
The InChIKey is VYVNKBSEUYPXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H78N8O18/c1-13-75(88-108-51(6)96)82(91-111-54(9)99)57-18-30-67(31-19-57)94-76-38-26-62(80(49(2)3)89-109-52(7)97)45-71(76)73-47-64(28-40-78(73)94)85(102)59-22-34-69(35-23-59)106-42-15-43-107-70-36-24-60(25-37-70)86(103)65-29-41-79-74(48-65)72-46-63(81(50(4)5)90-110-53(8)98)27-39-77(72)95(79)68-32-20-58(21-33-68)83(92-112-55(10)100)84(93-113-56(11)101)61-16-14-17-66(44-61)87(104)105-12/h14,16-41,44-50H,13,15,42-43H2,1-12H3.
What are the key properties of methyl 3-[N-acetyloxy-C-[N-acetyloxy-C-[4-[3-[4-[3-[4-[9-[4-[N-acetyloxy-C-(N-acetyloxy-C-ethylcarbonimidoyl)carbonimidoyl]phenyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazole-3-carbonyl]phenoxy]propoxy]benzoyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazol-9-yl]phenyl]carbonimidoyl]carbonimidoyl]benzoate?
methyl 3-[N-acetyloxy-C-[N-acetyloxy-C-[4-[3-[4-[3-[4-[9-[4-[N-acetyloxy-C-(N-acetyloxy-C-ethylcarbonimidoyl)carbonimidoyl]phenyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazole-3-carbonyl]phenoxy]propoxy]benzoyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazol-9-yl]phenyl]carbonimidoyl]carbonimidoyl]benzoate has a molecular weight of 1523.62 g/mol, XLogP of 15.65, 29 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-acetyloxy-C-[N-acetyloxy-C-[4-[3-[4-[3-[4-[9-[4-[N-acetyloxy-C-(N-acetyloxy-C-ethylcarbonimidoyl)carbonimidoyl]phenyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazole-3-carbonyl]phenoxy]propoxy]benzoyl]-6-(N-acetyloxy-C-propan-2-ylcarbonimidoyl)carbazol-9-yl]phenyl]carbonimidoyl]carbonimidoyl]benzoate is sourced from PubChem (CID 59271193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).