methyl 3-[(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,11,14,16,18-heptaen-22-yl]propanoate

C34H42N4O3 — CID 6858147

IUPACmethyl 3-[(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,11,14,16,18-heptaen-22-yl]propanoate
SMILESC=Cc1c(C)/c2[nH]/c1=C\C1NC(/C=c3\[nH]c4c(c3C)C(=O)CC=4C3NC(/C=2)C(C)C3CCC(=O)OC)C(CC)=C1C
InChIInChI=1S/C34H42N4O3/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/h8,13-15,18,22,25-26,29,33,35-38H,1,9-12H2,2-7H3/b24-13-,27-15-,28-14-
InChIKeyUBOZEKNWHNVNPV-XGXUHEMSSA-N
MW554.74 g/mol
LogP2.01
Rot. Bonds5

About methyl 3-[(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,11,14,16,18-heptaen-22-yl]propanoate

methyl 3-[(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,11,14,16,18-heptaen-22-yl]propanoate (PubChem CID 6858147) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is methyl 3-[(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,11,14,16,18-heptaen-22-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,11,14,16,18-heptaen-22-yl]propanoate
PubChem CID6858147
Molecular FormulaC34H42N4O3
Molecular Weight554.74 g/mol
Exact Mass554.33
IUPAC Namemethyl 3-[(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,11,14,16,18-heptaen-22-yl]propanoate
SMILESC=Cc1c(C)/c2[nH]/c1=C\C1NC(/C=c3\[nH]c4c(c3C)C(=O)CC=4C3NC(/C=2)C(C)C3CCC(=O)OC)C(CC)=C1C
InChIInChI=1S/C34H42N4O3/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/h8,13-15,18,22,25-26,29,33,35-38H,1,9-12H2,2-7H3/b24-13-,27-15-,28-14-
InChIKeyUBOZEKNWHNVNPV-XGXUHEMSSA-N
XLogP2.01
TPSA99.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.74
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,11,14,16,18-heptaen-22-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,11,14,16,18-heptaen-22-yl]propanoate?
The IUPAC name of methyl 3-[(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,11,14,16,18-heptaen-22-yl]propanoate (CID 6858147) is methyl 3-[(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,11,14,16,18-heptaen-22-yl]propanoate.
What is the SMILES notation for methyl 3-[(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,11,14,16,18-heptaen-22-yl]propanoate?
The canonical SMILES for methyl 3-[(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,11,14,16,18-heptaen-22-yl]propanoate is C=Cc1c(C)/c2[nH]/c1=C\C1NC(/C=c3\[nH]c4c(c3C)C(=O)CC=4C3NC(/C=2)C(C)C3CCC(=O)OC)C(CC)=C1C.
What is the InChIKey of methyl 3-[(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,11,14,16,18-heptaen-22-yl]propanoate?
The InChIKey is UBOZEKNWHNVNPV-XGXUHEMSSA-N. The full InChI is InChI=1S/C34H42N4O3/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/h8,13-15,18,22,25-26,29,33,35-38H,1,9-12H2,2-7H3/b24-13-,27-15-,28-14-.
What are the key properties of methyl 3-[(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,11,14,16,18-heptaen-22-yl]propanoate?
methyl 3-[(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,11,14,16,18-heptaen-22-yl]propanoate has a molecular weight of 554.74 g/mol, XLogP of 2.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,11,14,16,18-heptaen-22-yl]propanoate is sourced from PubChem (CID 6858147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).