17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-24-[[3-[2-(methylaminomethyl)cyclohexyl]-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione

C61H88N4O6 — CID 162828441

About 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-24-[[3-[2-(methylaminomethyl)cyclohexyl]-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione

17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-24-[[3-[2-(methylaminomethyl)cyclohexyl]-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione (PubChem CID 162828441) has the molecular formula C61H88N4O6 and a molecular weight of 973.40 g/mol. Its IUPAC name is 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-24-[[3-[2-(methylaminomethyl)cyclohexyl]-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione.

Molecular Properties

• Compound Name: 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-24-[[3-[2-(methylaminomethyl)cyclohexyl]-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione
• PubChem CID: 162828441
• Molecular Formula: C61H88N4O6
• Molecular Weight: 973.40 g/mol
• Exact Mass: 972.67
• IUPAC Name: 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-24-[[3-[2-(methylaminomethyl)cyclohexyl]-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione
• SMILES: CNCCC1(C)C(=O)CCC2(C)C1CCC1(C)C2C(O)C2Cn3cc(Cc4cc(C5CCOCC5)cc(C5CCCCC5CNC)c4)c4[nH]cc(c43)CCC(C)(CC(O)C3OC3(C)C)C3=C2C1(C)CC3=O
• InChI: InChI=1S/C61H88N4O6/c1-56(2)55(71-56)46(67)30-57(3)19-14-39-33-64-51-42(28-36-26-40(37-17-24-70-25-18-37)29-41(27-36)43-13-11-10-12-38(43)32-63-9)34-65(52(39)51)35-44-49-50(57)45(66)31-61(49,7)60(6)21-15-47-58(4,22-23-62-8)48(68)16-20-59(47,5)54(60)53(44)69/h26-27,29,33-34,37-38,43-44,46-47,53-55,62-64,67,69H,10-25,28,30-32,35H2,1-9H3
• InChIKey: NLBJFDHAZHKWBN-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 141.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.40
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-24-[[3-[2-(methylaminomethyl)cyclohexyl]-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?

The IUPAC name of 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-24-[[3-[2-(methylaminomethyl)cyclohexyl]-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione (CID 162828441) is 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-24-[[3-[2-(methylaminomethyl)cyclohexyl]-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione.

What is the SMILES notation for 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-24-[[3-[2-(methylaminomethyl)cyclohexyl]-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?

The canonical SMILES for 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-24-[[3-[2-(methylaminomethyl)cyclohexyl]-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione is CNCCC1(C)C(=O)CCC2(C)C1CCC1(C)C2C(O)C2Cn3cc(Cc4cc(C5CCOCC5)cc(C5CCCCC5CNC)c4)c4[nH]cc(c43)CCC(C)(CC(O)C3OC3(C)C)C3=C2C1(C)CC3=O.

What is the InChIKey of 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-24-[[3-[2-(methylaminomethyl)cyclohexyl]-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?

The InChIKey is NLBJFDHAZHKWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H88N4O6/c1-56(2)55(71-56)46(67)30-57(3)19-14-39-33-64-51-42(28-36-26-40(37-17-24-70-25-18-37)29-41(27-36)43-13-11-10-12-38(43)32-63-9)34-65(52(39)51)35-44-49-50(57)45(66)31-61(49,7)60(6)21-15-47-58(4,22-23-62-8)48(68)16-20-59(47,5)54(60)53(44)69/h26-27,29,33-34,37-38,43-44,46-47,53-55,62-64,67,69H,10-25,28,30-32,35H2,1-9H3.

What are the key properties of 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-24-[[3-[2-(methylaminomethyl)cyclohexyl]-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione?

17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-24-[[3-[2-(methylaminomethyl)cyclohexyl]-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione has a molecular weight of 973.40 g/mol, XLogP of 10.11, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-24-[[3-[2-(methylaminomethyl)cyclohexyl]-5-(oxan-4-yl)phenyl]methyl]-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-7,15-dione is sourced from PubChem (CID 162828441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).