octadecyl (E)-3-[11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]prop-2-enoate

C51H70N4O4 — CID 137271397

IUPACoctadecyl (E)-3-[11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1/C2=C3\CC(O)=C4C3=NC(=C4C)/C=C3\N=C(/C=C4\N=C(/C=C(\N2)C1C)C(C)=C4C(C)O)C(C)=C3CC
InChIInChI=1S/C51H70N4O4/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-59-47(58)26-25-38-33(4)41-29-42-34(5)48(36(7)56)45(53-42)31-40-32(3)37(9-2)44(52-40)30-43-35(6)49-46(57)28-39(50(38)54-41)51(49)55-43/h25-26,29-31,33,36,38,54,56-57H,8-24,27-28H2,1-7H3/b26-25+,41-29-,44-30-,45-31-,50-39-
InChIKeyDWHXNUQRKCRZRI-PILJBYFLSA-N
MW803.14 g/mol
LogP12.40
Rot. Bonds21

About octadecyl (E)-3-[11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]prop-2-enoate

octadecyl (E)-3-[11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]prop-2-enoate (PubChem CID 137271397) has the molecular formula C51H70N4O4 and a molecular weight of 803.14 g/mol. Its IUPAC name is octadecyl (E)-3-[11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]prop-2-enoate.

Molecular Properties

Compound Nameoctadecyl (E)-3-[11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]prop-2-enoate
PubChem CID137271397
Molecular FormulaC51H70N4O4
Molecular Weight803.14 g/mol
Exact Mass802.54
IUPAC Nameoctadecyl (E)-3-[11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]prop-2-enoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1/C2=C3\CC(O)=C4C3=NC(=C4C)/C=C3\N=C(/C=C4\N=C(/C=C(\N2)C1C)C(C)=C4C(C)O)C(C)=C3CC
InChIInChI=1S/C51H70N4O4/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-59-47(58)26-25-38-33(4)41-29-42-34(5)48(36(7)56)45(53-42)31-40-32(3)37(9-2)44(52-40)30-43-35(6)49-46(57)28-39(50(38)54-41)51(49)55-43/h25-26,29-31,33,36,38,54,56-57H,8-24,27-28H2,1-7H3/b26-25+,41-29-,44-30-,45-31-,50-39-
InChIKeyDWHXNUQRKCRZRI-PILJBYFLSA-N
XLogP12.40
TPSA115.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.14
LogP ≤ 512.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze octadecyl (E)-3-[11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of octadecyl (E)-3-[11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]prop-2-enoate?
The IUPAC name of octadecyl (E)-3-[11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]prop-2-enoate (CID 137271397) is octadecyl (E)-3-[11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]prop-2-enoate.
What is the SMILES notation for octadecyl (E)-3-[11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]prop-2-enoate?
The canonical SMILES for octadecyl (E)-3-[11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]prop-2-enoate is CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1/C2=C3\CC(O)=C4C3=NC(=C4C)/C=C3\N=C(/C=C4\N=C(/C=C(\N2)C1C)C(C)=C4C(C)O)C(C)=C3CC.
What is the InChIKey of octadecyl (E)-3-[11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]prop-2-enoate?
The InChIKey is DWHXNUQRKCRZRI-PILJBYFLSA-N. The full InChI is InChI=1S/C51H70N4O4/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-59-47(58)26-25-38-33(4)41-29-42-34(5)48(36(7)56)45(53-42)31-40-32(3)37(9-2)44(52-40)30-43-35(6)49-46(57)28-39(50(38)54-41)51(49)55-43/h25-26,29-31,33,36,38,54,56-57H,8-24,27-28H2,1-7H3/b26-25+,41-29-,44-30-,45-31-,50-39-.
What are the key properties of octadecyl (E)-3-[11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]prop-2-enoate?
octadecyl (E)-3-[11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]prop-2-enoate has a molecular weight of 803.14 g/mol, XLogP of 12.40, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (E)-3-[11-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]prop-2-enoate is sourced from PubChem (CID 137271397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).