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

C50H70N3O5+ — CID 163155672

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

17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,22,24-tetraene-7,15-dione (PubChem CID 163155672) has the molecular formula C50H70N3O5+ and a molecular weight of 793.13 g/mol. Its IUPAC name is 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,22,24-tetraene-7,15-dione.

Molecular Properties

• Compound Name: 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,22,24-tetraene-7,15-dione
• PubChem CID: 163155672
• Molecular Formula: C50H70N3O5+
• Molecular Weight: 793.13 g/mol
• Exact Mass: 792.53
• IUPAC Name: 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,22,24-tetraene-7,15-dione
• SMILES: CNCCC1(C)C(=O)CCC2(C)C1CCC1(C)C2C(O)C2C[NH+]3C=C(Cc4cc(C)cc(C)c4)C4=NC=C(CCC(C)(CC(O)C5OC5(C)C)C5=C2C1(C)CC5=O)C43
• InChI: InChI=1S/C50H69N3O5/c1-28-19-29(2)21-30(20-28)22-32-26-53-27-33-38-39(46(5,23-35(55)44-45(3,4)58-44)14-11-31-25-52-40(32)41(31)53)34(54)24-50(38,9)49(8)16-12-36-47(6,17-18-51-10)37(56)13-15-48(36,7)43(49)42(33)57/h19-21,25-26,33,35-36,41-44,51,55,57H,11-18,22-24,27H2,1-10H3/p+1
• InChIKey: OZZYBPBXGSQMMR-UHFFFAOYSA-O
• XLogP: 6.35
• TPSA: 115.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.13
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
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]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,22,24-tetraene-7,15-dione?

The IUPAC name of 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,22,24-tetraene-7,15-dione (CID 163155672) is 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,22,24-tetraene-7,15-dione.

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

The canonical SMILES for 17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,22,24-tetraene-7,15-dione is CNCCC1(C)C(=O)CCC2(C)C1CCC1(C)C2C(O)C2C[NH+]3C=C(Cc4cc(C)cc(C)c4)C4=NC=C(CCC(C)(CC(O)C5OC5(C)C)C5=C2C1(C)CC5=O)C43.

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

The InChIKey is OZZYBPBXGSQMMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H69N3O5/c1-28-19-29(2)21-30(20-28)22-32-26-53-27-33-38-39(46(5,23-35(55)44-45(3,4)58-44)14-11-31-25-52-40(32)41(31)53)34(54)24-50(38,9)49(8)16-12-36-47(6,17-18-51-10)37(56)13-15-48(36,7)43(49)42(33)57/h19-21,25-26,33,35-36,41-44,51,55,57H,11-18,22-24,27H2,1-10H3/p+1.

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

17-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-24-[(3,5-dimethylphenyl)methyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,22,24-tetraene-7,15-dione has a molecular weight of 793.13 g/mol, XLogP of 6.35, 8 rotatable bonds, 4 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]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,22,24-tetraene-7,15-dione is sourced from PubChem (CID 163155672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).