(Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,10,12,14-tetrazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enamide

C44H51N5O8 — CID 136642010

IUPAC(Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,10,12,14-tetrazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enamide
SMILESCC(C)=CCCC1(C)C=C2CC(=O)Oc3c2c(c(CC=C(C)C)c2c3C3=C4C(C5CC6C(C)(C)OC(C/C=C(/C)C(=O)NCCO)(C5=O)C46O2)n2ncnc2N3)O1
InChIInChI=1S/C44H51N5O8/c1-22(2)10-9-14-42(8)20-25-18-29(51)54-37-30(25)35(55-42)26(12-11-23(3)4)36-31(37)33-32-34(49-40(48-33)46-21-47-49)27-19-28-41(6,7)57-43(38(27)52,44(28,32)56-36)15-13-24(5)39(53)45-16-17-50/h10-11,13,20-21,27-28,34,50H,9,12,14-19H2,1-8H3,(H,45,53)(H,46,47,48)/b24-13-
InChIKeyQBJUPEBLJQTCGL-CFRMEGHHSA-N
MW777.92 g/mol
LogP6.10
Rot. Bonds10

About (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,10,12,14-tetrazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enamide

(Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,10,12,14-tetrazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enamide (PubChem CID 136642010) has the molecular formula C44H51N5O8 and a molecular weight of 777.92 g/mol. Its IUPAC name is (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,10,12,14-tetrazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,10,12,14-tetrazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enamide
PubChem CID136642010
Molecular FormulaC44H51N5O8
Molecular Weight777.92 g/mol
Exact Mass777.37
IUPAC Name(Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,10,12,14-tetrazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enamide
SMILESCC(C)=CCCC1(C)C=C2CC(=O)Oc3c2c(c(CC=C(C)C)c2c3C3=C4C(C5CC6C(C)(C)OC(C/C=C(/C)C(=O)NCCO)(C5=O)C46O2)n2ncnc2N3)O1
InChIInChI=1S/C44H51N5O8/c1-22(2)10-9-14-42(8)20-25-18-29(51)54-37-30(25)35(55-42)26(12-11-23(3)4)36-31(37)33-32-34(49-40(48-33)46-21-47-49)27-19-28-41(6,7)57-43(38(27)52,44(28,32)56-36)15-13-24(5)39(53)45-16-17-50/h10-11,13,20-21,27-28,34,50H,9,12,14-19H2,1-8H3,(H,45,53)(H,46,47,48)/b24-13-
InChIKeyQBJUPEBLJQTCGL-CFRMEGHHSA-N
XLogP6.10
TPSA163.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.92
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,10,12,14-tetrazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,10,12,14-tetrazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enamide?
The IUPAC name of (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,10,12,14-tetrazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enamide (CID 136642010) is (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,10,12,14-tetrazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enamide.
What is the SMILES notation for (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,10,12,14-tetrazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enamide?
The canonical SMILES for (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,10,12,14-tetrazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enamide is CC(C)=CCCC1(C)C=C2CC(=O)Oc3c2c(c(CC=C(C)C)c2c3C3=C4C(C5CC6C(C)(C)OC(C/C=C(/C)C(=O)NCCO)(C5=O)C46O2)n2ncnc2N3)O1.
What is the InChIKey of (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,10,12,14-tetrazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enamide?
The InChIKey is QBJUPEBLJQTCGL-CFRMEGHHSA-N. The full InChI is InChI=1S/C44H51N5O8/c1-22(2)10-9-14-42(8)20-25-18-29(51)54-37-30(25)35(55-42)26(12-11-23(3)4)36-31(37)33-32-34(49-40(48-33)46-21-47-49)27-19-28-41(6,7)57-43(38(27)52,44(28,32)56-36)15-13-24(5)39(53)45-16-17-50/h10-11,13,20-21,27-28,34,50H,9,12,14-19H2,1-8H3,(H,45,53)(H,46,47,48)/b24-13-.
What are the key properties of (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,10,12,14-tetrazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enamide?
(Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,10,12,14-tetrazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enamide has a molecular weight of 777.92 g/mol, XLogP of 6.10, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-hydroxyethyl)-2-methyl-4-[4,4,23-trimethyl-26-(3-methylbut-2-enyl)-23-(4-methylpent-3-enyl)-19,31-dioxo-3,18,24,28-tetraoxa-9,10,12,14-tetrazanonacyclo[13.13.1.12,7.117,21.01,5.08,29.09,13.016,27.025,30]hentriaconta-10,12,15(29),16(27),17(30),21,25-heptaen-2-yl]but-2-enamide is sourced from PubChem (CID 136642010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).