17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-25-ethylidene-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione

C50H66N2O5 — CID 163086133

About 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-25-ethylidene-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione

17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-25-ethylidene-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione (PubChem CID 163086133) has the molecular formula C50H66N2O5 and a molecular weight of 775.09 g/mol. Its IUPAC name is 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-25-ethylidene-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione.

Molecular Properties

• Compound Name: 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-25-ethylidene-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione
• PubChem CID: 163086133
• Molecular Formula: C50H66N2O5
• Molecular Weight: 775.09 g/mol
• Exact Mass: 774.50
• IUPAC Name: 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-25-ethylidene-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione
• SMILES: CC=c1c(Cc2cc(C)cc(C)c2)c2c3n1CC1C4=C(C(=O)CC4(C)C4(C)CCC5C(C)(C)C(=O)CCC5(C)C4C1O)C(C)(CC(O)C1OC1(C)C)CCC=3C=N2
• InChI: InChI=1S/C50H66N2O5/c1-12-33-31(22-29-20-27(2)19-28(3)21-29)40-41-30(25-51-40)13-16-47(8,23-35(54)44-46(6,7)57-44)39-34(53)24-50(11)38(39)32(26-52(33)41)42(56)43-48(9)17-15-37(55)45(4,5)36(48)14-18-49(43,50)10/h12,19-21,25,32,35-36,42-44,54,56H,13-18,22-24,26H2,1-11H3
• InChIKey: IFUFUYLRPDVXAD-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 104.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.09
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-24-[(3,5-dimethylphenyl)methyl]-25-ethylidene-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione?

The IUPAC name of 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-25-ethylidene-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione (CID 163086133) is 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-25-ethylidene-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione.

What is the SMILES notation for 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-25-ethylidene-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione?

The canonical SMILES for 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-25-ethylidene-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione is CC=c1c(Cc2cc(C)cc(C)c2)c2c3n1CC1C4=C(C(=O)CC4(C)C4(C)CCC5C(C)(C)C(=O)CCC5(C)C4C1O)C(C)(CC(O)C1OC1(C)C)CCC=3C=N2.

What is the InChIKey of 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-25-ethylidene-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione?

The InChIKey is IFUFUYLRPDVXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66N2O5/c1-12-33-31(22-29-20-27(2)19-28(3)21-29)40-41-30(25-51-40)13-16-47(8,23-35(54)44-46(6,7)57-44)39-34(53)24-50(11)38(39)32(26-52(33)41)42(56)43-48(9)17-15-37(55)45(4,5)36(48)14-18-49(43,50)10/h12,19-21,25,32,35-36,42-44,54,56H,13-18,22-24,26H2,1-11H3.

What are the key properties of 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-25-ethylidene-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione?

17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-25-ethylidene-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione has a molecular weight of 775.09 g/mol, XLogP of 7.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-25-ethylidene-2-hydroxy-4,8,8,12,13,17-hexamethyl-22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraene-7,15-dione is sourced from PubChem (CID 163086133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).