25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione

C67H90N4O6 — CID 162824485

About 25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione

25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione (PubChem CID 162824485) has the molecular formula C67H90N4O6 and a molecular weight of 1047.48 g/mol. Its IUPAC name is 25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione.

Molecular Properties

• Compound Name: 25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione
• PubChem CID: 162824485
• Molecular Formula: C67H90N4O6
• Molecular Weight: 1047.48 g/mol
• Exact Mass: 1046.69
• IUPAC Name: 25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione
• SMILES: CNCCC1(C)C(=O)C2c3cc[nH]c3C3CCC2(C3)C2(C)C1CCC1(C)C2C(O)C2Cn3cc(Cc4cc(C5CCCCC5)cc(C5CCOCC5)c4)c4[nH]cc(c43)CCC(C)(CC(O)C3OC3(C)C)C3=C2C1(C)CC3=O
• InChI: InChI=1S/C67H90N4O6/c1-61(2)60(77-61)49(73)33-62(3)20-14-42-35-70-55-45(30-38-28-43(39-12-10-9-11-13-39)31-44(29-38)40-18-26-76-27-19-40)36-71(56(42)55)37-47-51-53(62)48(72)34-65(51,6)64(5)21-16-50-63(4,23-25-68-8)59(75)52-46-17-24-69-54(46)41-15-22-67(52,32-41)66(50,7)58(64)57(47)74/h17,24,28-29,31,35-36,39-41,47,49-50,52,57-58,60,68-70,73-74H,9-16,18-23,25-27,30,32-34,37H2,1-8H3
• InChIKey: DDZLZFYTHYZBNM-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 144.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.48
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione?

The IUPAC name of 25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione (CID 162824485) is 25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione.

What is the SMILES notation for 25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione?

The canonical SMILES for 25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione is CNCCC1(C)C(=O)C2c3cc[nH]c3C3CCC2(C3)C2(C)C1CCC1(C)C2C(O)C2Cn3cc(Cc4cc(C5CCCCC5)cc(C5CCOCC5)c4)c4[nH]cc(c43)CCC(C)(CC(O)C3OC3(C)C)C3=C2C1(C)CC3=O.

What is the InChIKey of 25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione?

The InChIKey is DDZLZFYTHYZBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H90N4O6/c1-61(2)60(77-61)49(73)33-62(3)20-14-42-35-70-55-45(30-38-28-43(39-12-10-9-11-13-39)31-44(29-38)40-18-26-76-27-19-40)36-71(56(42)55)37-47-51-53(62)48(72)34-65(51,6)64(5)21-16-50-63(4,23-25-68-8)59(75)52-46-17-24-69-54(46)41-15-22-67(52,32-41)66(50,7)58(64)57(47)74/h17,24,28-29,31,35-36,39-41,47,49-50,52,57-58,60,68-70,73-74H,9-16,18-23,25-27,30,32-34,37H2,1-8H3.

What are the key properties of 25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione?

25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione has a molecular weight of 1047.48 g/mol, XLogP of 12.27, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione is sourced from PubChem (CID 162824485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).