methyl (Z,2S,9S)-10-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[(6R)-5-methylidene-6-(propoxymethyl)cyclohepten-1-yl]-3-pyridinyl]indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(methylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodec-6-enoate

C59H85N5O9 — CID 166116319

IUPACmethyl (Z,2S,9S)-10-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[(6R)-5-methylidene-6-(propoxymethyl)cyclohepten-1-yl]-3-pyridinyl]indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(methylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodec-6-enoate
SMILESC=C1CCC=C(c2cnc([C@H](C)OC)c(-c3c(CC(C)(C)COC(C)=O)c4cc(C5=CCCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)/C=C\CCC[C@H](NC)C(=O)OC)C5)ccc4n3CC)c2)C[C@H]1COCCC
InChIInChI=1S/C59H85N5O9/c1-14-29-71-37-46-30-42(22-19-21-39(46)3)45-32-48(54(61-34-45)40(4)69-12)55-49(33-59(9,10)38-72-41(5)65)47-31-43(26-27-52(47)64(55)15-2)44-23-20-28-63(35-44)36-51(62-57(68)73-58(6,7)8)53(66)25-18-16-17-24-50(60-11)56(67)70-13/h18,22-23,25-27,31-32,34,40,46,50-51,60H,3,14-17,19-21,24,28-30,33,35-38H2,1-2,4-13H3,(H,62,68)/b25-18-/t40-,46-,50-,51-/m0/s1
InChIKeyVIIRFRZVVXRRMX-YGXKIRAUSA-N
MW1008.35 g/mol
LogP10.77
Rot. Bonds25

About methyl (Z,2S,9S)-10-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[(6R)-5-methylidene-6-(propoxymethyl)cyclohepten-1-yl]-3-pyridinyl]indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(methylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodec-6-enoate

methyl (Z,2S,9S)-10-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[(6R)-5-methylidene-6-(propoxymethyl)cyclohepten-1-yl]-3-pyridinyl]indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(methylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodec-6-enoate (PubChem CID 166116319) has the molecular formula C59H85N5O9 and a molecular weight of 1008.35 g/mol. Its IUPAC name is methyl (Z,2S,9S)-10-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[(6R)-5-methylidene-6-(propoxymethyl)cyclohepten-1-yl]-3-pyridinyl]indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(methylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodec-6-enoate.

Molecular Properties

Compound Namemethyl (Z,2S,9S)-10-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[(6R)-5-methylidene-6-(propoxymethyl)cyclohepten-1-yl]-3-pyridinyl]indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(methylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodec-6-enoate
PubChem CID166116319
Molecular FormulaC59H85N5O9
Molecular Weight1008.35 g/mol
Exact Mass1007.63
IUPAC Namemethyl (Z,2S,9S)-10-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[(6R)-5-methylidene-6-(propoxymethyl)cyclohepten-1-yl]-3-pyridinyl]indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(methylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodec-6-enoate
SMILESC=C1CCC=C(c2cnc([C@H](C)OC)c(-c3c(CC(C)(C)COC(C)=O)c4cc(C5=CCCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)/C=C\CCC[C@H](NC)C(=O)OC)C5)ccc4n3CC)c2)C[C@H]1COCCC
InChIInChI=1S/C59H85N5O9/c1-14-29-71-37-46-30-42(22-19-21-39(46)3)45-32-48(54(61-34-45)40(4)69-12)55-49(33-59(9,10)38-72-41(5)65)47-31-43(26-27-52(47)64(55)15-2)44-23-20-28-63(35-44)36-51(62-57(68)73-58(6,7)8)53(66)25-18-16-17-24-50(60-11)56(67)70-13/h18,22-23,25-27,31-32,34,40,46,50-51,60H,3,14-17,19-21,24,28-30,33,35-38H2,1-2,4-13H3,(H,62,68)/b25-18-/t40-,46-,50-,51-/m0/s1
InChIKeyVIIRFRZVVXRRMX-YGXKIRAUSA-N
XLogP10.77
TPSA159.55 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.35
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z,2S,9S)-10-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[(6R)-5-methylidene-6-(propoxymethyl)cyclohepten-1-yl]-3-pyridinyl]indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(methylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodec-6-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,2S,9S)-10-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[(6R)-5-methylidene-6-(propoxymethyl)cyclohepten-1-yl]-3-pyridinyl]indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(methylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodec-6-enoate?
The IUPAC name of methyl (Z,2S,9S)-10-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[(6R)-5-methylidene-6-(propoxymethyl)cyclohepten-1-yl]-3-pyridinyl]indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(methylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodec-6-enoate (CID 166116319) is methyl (Z,2S,9S)-10-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[(6R)-5-methylidene-6-(propoxymethyl)cyclohepten-1-yl]-3-pyridinyl]indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(methylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodec-6-enoate.
What is the SMILES notation for methyl (Z,2S,9S)-10-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[(6R)-5-methylidene-6-(propoxymethyl)cyclohepten-1-yl]-3-pyridinyl]indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(methylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodec-6-enoate?
The canonical SMILES for methyl (Z,2S,9S)-10-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[(6R)-5-methylidene-6-(propoxymethyl)cyclohepten-1-yl]-3-pyridinyl]indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(methylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodec-6-enoate is C=C1CCC=C(c2cnc([C@H](C)OC)c(-c3c(CC(C)(C)COC(C)=O)c4cc(C5=CCCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)/C=C\CCC[C@H](NC)C(=O)OC)C5)ccc4n3CC)c2)C[C@H]1COCCC.
What is the InChIKey of methyl (Z,2S,9S)-10-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[(6R)-5-methylidene-6-(propoxymethyl)cyclohepten-1-yl]-3-pyridinyl]indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(methylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodec-6-enoate?
The InChIKey is VIIRFRZVVXRRMX-YGXKIRAUSA-N. The full InChI is InChI=1S/C59H85N5O9/c1-14-29-71-37-46-30-42(22-19-21-39(46)3)45-32-48(54(61-34-45)40(4)69-12)55-49(33-59(9,10)38-72-41(5)65)47-31-43(26-27-52(47)64(55)15-2)44-23-20-28-63(35-44)36-51(62-57(68)73-58(6,7)8)53(66)25-18-16-17-24-50(60-11)56(67)70-13/h18,22-23,25-27,31-32,34,40,46,50-51,60H,3,14-17,19-21,24,28-30,33,35-38H2,1-2,4-13H3,(H,62,68)/b25-18-/t40-,46-,50-,51-/m0/s1.
What are the key properties of methyl (Z,2S,9S)-10-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[(6R)-5-methylidene-6-(propoxymethyl)cyclohepten-1-yl]-3-pyridinyl]indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(methylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodec-6-enoate?
methyl (Z,2S,9S)-10-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[(6R)-5-methylidene-6-(propoxymethyl)cyclohepten-1-yl]-3-pyridinyl]indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(methylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodec-6-enoate has a molecular weight of 1008.35 g/mol, XLogP of 10.77, 25 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2S,9S)-10-[5-[3-(3-acetyloxy-2,2-dimethylpropyl)-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-[(6R)-5-methylidene-6-(propoxymethyl)cyclohepten-1-yl]-3-pyridinyl]indol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-(methylamino)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodec-6-enoate is sourced from PubChem (CID 166116319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).