2-[(1S,14R,21S,22S)-29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-10-methoxy-7-oxospiro[4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2(11),3(8),5,9,16,18,27(31),29,32,34,36(40),41-dodecaen-38-yne-20,1'-cyclohexane]-17-yl]guanidine

C64H68N6O8 — CID 163118174

About 2-[(1S,14R,21S,22S)-29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-10-methoxy-7-oxospiro[4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2(11),3(8),5,9,16,18,27(31),29,32,34,36(40),41-dodecaen-38-yne-20,1'-cyclohexane]-17-yl]guanidine

2-[(1S,14R,21S,22S)-29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-10-methoxy-7-oxospiro[4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2(11),3(8),5,9,16,18,27(31),29,32,34,36(40),41-dodecaen-38-yne-20,1'-cyclohexane]-17-yl]guanidine (PubChem CID 163118174) has the molecular formula C64H68N6O8 and a molecular weight of 1049.28 g/mol. Its IUPAC name is 2-[(1S,14R,21S,22S)-29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-10-methoxy-7-oxospiro[4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2(11),3(8),5,9,16,18,27(31),29,32,34,36(40),41-dodecaen-38-yne-20,1'-cyclohexane]-17-yl]guanidine.

Molecular Properties

• Compound Name: 2-[(1S,14R,21S,22S)-29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-10-methoxy-7-oxospiro[4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2(11),3(8),5,9,16,18,27(31),29,32,34,36(40),41-dodecaen-38-yne-20,1'-cyclohexane]-17-yl]guanidine
• PubChem CID: 163118174
• Molecular Formula: C64H68N6O8
• Molecular Weight: 1049.28 g/mol
• Exact Mass: 1048.51
• IUPAC Name: 2-[(1S,14R,21S,22S)-29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-10-methoxy-7-oxospiro[4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2(11),3(8),5,9,16,18,27(31),29,32,34,36(40),41-dodecaen-38-yne-20,1'-cyclohexane]-17-yl]guanidine
• SMILES: CCc1cc2c([nH]1)N1CCN[C@H]3C#C[C@H](Cc4cccc-2c4)c2c(c(OC)c(OCC[C@@H](O)/C=C/c4ccccc4)c4c(=O)cc(-c5ccc(O)cc5)oc24)OC[C@@H](CO)Cc2ccc(cc2N=C(N)N)C2(CCCCC2)[C@@H]31
• InChI: InChI=1S/C64H68N6O8/c1-3-47-35-50-43-14-10-13-40(31-43)32-45-19-24-51-61(70(29-28-67-51)62(50)68-47)64(26-8-5-9-27-64)46-20-16-44(52(34-46)69-63(65)66)33-41(37-71)38-77-58-55(45)57-56(53(74)36-54(78-57)42-17-22-48(72)23-18-42)59(60(58)75-2)76-30-25-49(73)21-15-39-11-6-4-7-12-39/h4,6-7,10-18,20-23,31,34-36,41,45,49,51,61,67-68,71-73H,3,5,8-9,25-30,32-33,37-38H2,1-2H3,(H4,65,66,69)/b21-15+/t41-,45-,49+,51+,61-/m1/s1
• InChIKey: AOMNUFFKOAHCSB-QSRUSBCBSA-N
• XLogP: 9.42
• TPSA: 214.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1049.28
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,14R,21S,22S)-29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-10-methoxy-7-oxospiro[4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2(11),3(8),5,9,16,18,27(31),29,32,34,36(40),41-dodecaen-38-yne-20,1'-cyclohexane]-17-yl]guanidine?

The IUPAC name of 2-[(1S,14R,21S,22S)-29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-10-methoxy-7-oxospiro[4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2(11),3(8),5,9,16,18,27(31),29,32,34,36(40),41-dodecaen-38-yne-20,1'-cyclohexane]-17-yl]guanidine (CID 163118174) is 2-[(1S,14R,21S,22S)-29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-10-methoxy-7-oxospiro[4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2(11),3(8),5,9,16,18,27(31),29,32,34,36(40),41-dodecaen-38-yne-20,1'-cyclohexane]-17-yl]guanidine.

What is the SMILES notation for 2-[(1S,14R,21S,22S)-29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-10-methoxy-7-oxospiro[4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2(11),3(8),5,9,16,18,27(31),29,32,34,36(40),41-dodecaen-38-yne-20,1'-cyclohexane]-17-yl]guanidine?

The canonical SMILES for 2-[(1S,14R,21S,22S)-29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-10-methoxy-7-oxospiro[4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2(11),3(8),5,9,16,18,27(31),29,32,34,36(40),41-dodecaen-38-yne-20,1'-cyclohexane]-17-yl]guanidine is CCc1cc2c([nH]1)N1CCN[C@H]3C#C[C@H](Cc4cccc-2c4)c2c(c(OC)c(OCC[C@@H](O)/C=C/c4ccccc4)c4c(=O)cc(-c5ccc(O)cc5)oc24)OC[C@@H](CO)Cc2ccc(cc2N=C(N)N)C2(CCCCC2)[C@@H]31.

What is the InChIKey of 2-[(1S,14R,21S,22S)-29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-10-methoxy-7-oxospiro[4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2(11),3(8),5,9,16,18,27(31),29,32,34,36(40),41-dodecaen-38-yne-20,1'-cyclohexane]-17-yl]guanidine?

The InChIKey is AOMNUFFKOAHCSB-QSRUSBCBSA-N. The full InChI is InChI=1S/C64H68N6O8/c1-3-47-35-50-43-14-10-13-40(31-43)32-45-19-24-51-61(70(29-28-67-51)62(50)68-47)64(26-8-5-9-27-64)46-20-16-44(52(34-46)69-63(65)66)33-41(37-71)38-77-58-55(45)57-56(53(74)36-54(78-57)42-17-22-48(72)23-18-42)59(60(58)75-2)76-30-25-49(73)21-15-39-11-6-4-7-12-39/h4,6-7,10-18,20-23,31,34-36,41,45,49,51,61,67-68,71-73H,3,5,8-9,25-30,32-33,37-38H2,1-2H3,(H4,65,66,69)/b21-15+/t41-,45-,49+,51+,61-/m1/s1.

What are the key properties of 2-[(1S,14R,21S,22S)-29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-10-methoxy-7-oxospiro[4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2(11),3(8),5,9,16,18,27(31),29,32,34,36(40),41-dodecaen-38-yne-20,1'-cyclohexane]-17-yl]guanidine?

2-[(1S,14R,21S,22S)-29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-10-methoxy-7-oxospiro[4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2(11),3(8),5,9,16,18,27(31),29,32,34,36(40),41-dodecaen-38-yne-20,1'-cyclohexane]-17-yl]guanidine has a molecular weight of 1049.28 g/mol, XLogP of 9.42, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,14R,21S,22S)-29-ethyl-14-(hydroxymethyl)-5-(4-hydroxyphenyl)-9-[(E,3R)-3-hydroxy-5-phenylpent-4-enoxy]-10-methoxy-7-oxospiro[4,12-dioxa-23,26,28-triazaoctacyclo[20.15.2.216,19.132,36.02,11.03,8.021,26.027,31]dotetraconta-2(11),3(8),5,9,16,18,27(31),29,32,34,36(40),41-dodecaen-38-yne-20,1'-cyclohexane]-17-yl]guanidine is sourced from PubChem (CID 163118174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).