methyl 3-[(1Z,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate;zinc

C34H34N4O3Zn-4 — CID 138395299

IUPACmethyl 3-[(1Z,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate;zinc
SMILESC=Cc1c2[n-]c(c1C)/C=C1\[N-]/C(=C3/CC(=O)c4c3[n-]c(c4C)/C=c3\[n-]/c(c(C)c3CC)=C\2)C(CCC(=O)OC)C1C.[Zn]
InChIInChI=1S/C34H35N4O3.Zn/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24;/h8,13-15,18,22H,1,9-12H2,2-7H3,(H-,37,38,39);/q-3;/p-1/b25-14-,26-13-,29-15-;
InChIKeyLOWKWPAMYBSPRJ-UJUFXLAUSA-M
MW612.06 g/mol
LogP4.59
Rot. Bonds5

About methyl 3-[(1Z,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate;zinc

methyl 3-[(1Z,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate;zinc (PubChem CID 138395299) has the molecular formula C34H34N4O3Zn-4 and a molecular weight of 612.06 g/mol. Its IUPAC name is methyl 3-[(1Z,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate;zinc.

Molecular Properties

Compound Namemethyl 3-[(1Z,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate;zinc
PubChem CID138395299
Molecular FormulaC34H34N4O3Zn-4
Molecular Weight612.06 g/mol
Exact Mass610.19
IUPAC Namemethyl 3-[(1Z,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate;zinc
SMILESC=Cc1c2[n-]c(c1C)/C=C1\[N-]/C(=C3/CC(=O)c4c3[n-]c(c4C)/C=c3\[n-]/c(c(C)c3CC)=C\2)C(CCC(=O)OC)C1C.[Zn]
InChIInChI=1S/C34H35N4O3.Zn/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24;/h8,13-15,18,22H,1,9-12H2,2-7H3,(H-,37,38,39);/q-3;/p-1/b25-14-,26-13-,29-15-;
InChIKeyLOWKWPAMYBSPRJ-UJUFXLAUSA-M
XLogP4.59
TPSA99.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.06
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[(1Z,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate;zinc with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1Z,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate;zinc?
The IUPAC name of methyl 3-[(1Z,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate;zinc (CID 138395299) is methyl 3-[(1Z,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate;zinc.
What is the SMILES notation for methyl 3-[(1Z,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate;zinc?
The canonical SMILES for methyl 3-[(1Z,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate;zinc is C=Cc1c2[n-]c(c1C)/C=C1\[N-]/C(=C3/CC(=O)c4c3[n-]c(c4C)/C=c3\[n-]/c(c(C)c3CC)=C\2)C(CCC(=O)OC)C1C.[Zn].
What is the InChIKey of methyl 3-[(1Z,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate;zinc?
The InChIKey is LOWKWPAMYBSPRJ-UJUFXLAUSA-M. The full InChI is InChI=1S/C34H35N4O3.Zn/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24;/h8,13-15,18,22H,1,9-12H2,2-7H3,(H-,37,38,39);/q-3;/p-1/b25-14-,26-13-,29-15-;.
What are the key properties of methyl 3-[(1Z,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate;zinc?
methyl 3-[(1Z,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate;zinc has a molecular weight of 612.06 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1Z,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoate;zinc is sourced from PubChem (CID 138395299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).