2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine

C59H62N6O8 — CID 163170276

IUPAC2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine
SMILESCCc1cc2c([nH]1)N1CCNC3C#CC(Cc4cccc-2c4)c2c(c(OC)c(OCCC(O)C=Cc4ccccc4)c4c2OC(c2ccc(O)cc2)CC4=O)OCC(CO)Cc2ccc(cc2N=C(N)N)CC31
InChIInChI=1S/C59H62N6O8/c1-3-43-31-46-40-11-7-10-36(26-40)27-42-17-21-47-49(65(24-23-62-47)58(46)63-43)30-37-12-14-41(48(29-37)64-59(60)61)28-38(33-66)34-72-55-52(42)54-53(50(69)32-51(73-54)39-15-19-44(67)20-16-39)56(57(55)70-2)71-25-22-45(68)18-13-35-8-5-4-6-9-35/h4-16,18-20,26,29,31,38,42,45,47,49,51,62-63,66-68H,3,22-25,27-28,30,32-34H2,1-2H3,(H4,60,61,64)
InChIKeyZBUMWBSILKBEQE-UHFFFAOYSA-N
MW983.18 g/mol
LogP7.69
Rot. Bonds11

About 2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine

2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine (PubChem CID 163170276) has the molecular formula C59H62N6O8 and a molecular weight of 983.18 g/mol. Its IUPAC name is 2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine.

Molecular Properties

Compound Name2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine
PubChem CID163170276
Molecular FormulaC59H62N6O8
Molecular Weight983.18 g/mol
Exact Mass982.46
IUPAC Name2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine
SMILESCCc1cc2c([nH]1)N1CCNC3C#CC(Cc4cccc-2c4)c2c(c(OC)c(OCCC(O)C=Cc4ccccc4)c4c2OC(c2ccc(O)cc2)CC4=O)OCC(CO)Cc2ccc(cc2N=C(N)N)CC31
InChIInChI=1S/C59H62N6O8/c1-3-43-31-46-40-11-7-10-36(26-40)27-42-17-21-47-49(65(24-23-62-47)58(46)63-43)30-37-12-14-41(48(29-37)64-59(60)61)28-38(33-66)34-72-55-52(42)54-53(50(69)32-51(73-54)39-15-19-44(67)20-16-39)56(57(55)70-2)71-25-22-45(68)18-13-35-8-5-4-6-9-35/h4-16,18-20,26,29,31,38,42,45,47,49,51,62-63,66-68H,3,22-25,27-28,30,32-34H2,1-2H3,(H4,60,61,64)
InChIKeyZBUMWBSILKBEQE-UHFFFAOYSA-N
XLogP7.69
TPSA210.14 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500983.18
LogP ≤ 57.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine?
The IUPAC name of 2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine (CID 163170276) is 2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine.
What is the SMILES notation for 2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine?
The canonical SMILES for 2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine is CCc1cc2c([nH]1)N1CCNC3C#CC(Cc4cccc-2c4)c2c(c(OC)c(OCCC(O)C=Cc4ccccc4)c4c2OC(c2ccc(O)cc2)CC4=O)OCC(CO)Cc2ccc(cc2N=C(N)N)CC31.
What is the InChIKey of 2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine?
The InChIKey is ZBUMWBSILKBEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H62N6O8/c1-3-43-31-46-40-11-7-10-36(26-40)27-42-17-21-47-49(65(24-23-62-47)58(46)63-43)30-37-12-14-41(48(29-37)64-59(60)61)28-38(33-66)34-72-55-52(42)54-53(50(69)32-51(73-54)39-15-19-44(67)20-16-39)56(57(55)70-2)71-25-22-45(68)18-13-35-8-5-4-6-9-35/h4-16,18-20,26,29,31,38,42,45,47,49,51,62-63,66-68H,3,22-25,27-28,30,32-34H2,1-2H3,(H4,60,61,64).
What are the key properties of 2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine?
2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine has a molecular weight of 983.18 g/mol, XLogP of 7.69, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-(3-hydroxy-5-phenylpent-4-enoxy)-10-methoxy-7-oxo-4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2,8,10,16,18,27(31),29,32,34,36(40),41-undecaen-38-yn-17-yl]guanidine is sourced from PubChem (CID 163170276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).