2-[(1S,2S,3S,4S,9R,12S,13R,17S)-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-7,15-dioxo-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraen-24-yl]-2-[3-methyl-5-(oxan-4-yl)phenyl]ethenolate

C53H70N2O7 — CID 163162927

About 2-[(1S,2S,3S,4S,9R,12S,13R,17S)-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-7,15-dioxo-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraen-24-yl]-2-[3-methyl-5-(oxan-4-yl)phenyl]ethenolate

2-[(1S,2S,3S,4S,9R,12S,13R,17S)-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-7,15-dioxo-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraen-24-yl]-2-[3-methyl-5-(oxan-4-yl)phenyl]ethenolate (PubChem CID 163162927) has the molecular formula C53H70N2O7 and a molecular weight of 847.15 g/mol. Its IUPAC name is 2-[(1S,2S,3S,4S,9R,12S,13R,17S)-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-7,15-dioxo-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraen-24-yl]-2-[3-methyl-5-(oxan-4-yl)phenyl]ethenolate.

Molecular Properties

• Compound Name: 2-[(1S,2S,3S,4S,9R,12S,13R,17S)-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-7,15-dioxo-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraen-24-yl]-2-[3-methyl-5-(oxan-4-yl)phenyl]ethenolate
• PubChem CID: 163162927
• Molecular Formula: C53H70N2O7
• Molecular Weight: 847.15 g/mol
• Exact Mass: 846.52
• IUPAC Name: 2-[(1S,2S,3S,4S,9R,12S,13R,17S)-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-7,15-dioxo-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraen-24-yl]-2-[3-methyl-5-(oxan-4-yl)phenyl]ethenolate
• SMILES: Cc1cc(C(=C[O-])C2=C3N=CC4=C3[NH+](C2)C[C@@H]2C3=C(C(=O)C[C@]3(C)[C@@]3(C)CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]3[C@@H]2O)[C@](C)(C[C@@H](O)[C@@H]2OC2(C)C)CC4)cc(C2CCOCC2)c1
• InChI: InChI=1S/C53H70N2O7/c1-29-20-32(30-13-18-61-19-14-30)22-33(21-29)36(28-56)34-26-55-27-35-41-42(50(6,23-38(58)47-49(4,5)62-47)15-10-31-25-54-43(34)44(31)55)37(57)24-53(41,9)52(8)17-11-39-48(2,3)40(59)12-16-51(39,7)46(52)45(35)60/h20-22,25,28,30,35,38-39,45-47,56,58,60H,10-19,23-24,26-27H2,1-9H3/t35-,38-,39+,45-,46+,47+,50+,51+,52+,53+/m1/s1
• InChIKey: RQBHACXFZGKNBO-LHSRWZQQSA-N
• XLogP: 6.50
• TPSA: 136.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.15
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3S,4S,9R,12S,13R,17S)-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-7,15-dioxo-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraen-24-yl]-2-[3-methyl-5-(oxan-4-yl)phenyl]ethenolate?

The IUPAC name of 2-[(1S,2S,3S,4S,9R,12S,13R,17S)-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-7,15-dioxo-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraen-24-yl]-2-[3-methyl-5-(oxan-4-yl)phenyl]ethenolate (CID 163162927) is 2-[(1S,2S,3S,4S,9R,12S,13R,17S)-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-7,15-dioxo-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraen-24-yl]-2-[3-methyl-5-(oxan-4-yl)phenyl]ethenolate.

What is the SMILES notation for 2-[(1S,2S,3S,4S,9R,12S,13R,17S)-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-7,15-dioxo-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraen-24-yl]-2-[3-methyl-5-(oxan-4-yl)phenyl]ethenolate?

The canonical SMILES for 2-[(1S,2S,3S,4S,9R,12S,13R,17S)-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-7,15-dioxo-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraen-24-yl]-2-[3-methyl-5-(oxan-4-yl)phenyl]ethenolate is Cc1cc(C(=C[O-])C2=C3N=CC4=C3[NH+](C2)C[C@@H]2C3=C(C(=O)C[C@]3(C)[C@@]3(C)CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]3[C@@H]2O)[C@](C)(C[C@@H](O)[C@@H]2OC2(C)C)CC4)cc(C2CCOCC2)c1.

What is the InChIKey of 2-[(1S,2S,3S,4S,9R,12S,13R,17S)-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-7,15-dioxo-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraen-24-yl]-2-[3-methyl-5-(oxan-4-yl)phenyl]ethenolate?

The InChIKey is RQBHACXFZGKNBO-LHSRWZQQSA-N. The full InChI is InChI=1S/C53H70N2O7/c1-29-20-32(30-13-18-61-19-14-30)22-33(21-29)36(28-56)34-26-55-27-35-41-42(50(6,23-38(58)47-49(4,5)62-47)15-10-31-25-54-43(34)44(31)55)37(57)24-53(41,9)52(8)17-11-39-48(2,3)40(59)12-16-51(39,7)46(52)45(35)60/h20-22,25,28,30,35,38-39,45-47,56,58,60H,10-19,23-24,26-27H2,1-9H3/t35-,38-,39+,45-,46+,47+,50+,51+,52+,53+/m1/s1.

What are the key properties of 2-[(1S,2S,3S,4S,9R,12S,13R,17S)-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-7,15-dioxo-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraen-24-yl]-2-[3-methyl-5-(oxan-4-yl)phenyl]ethenolate?

2-[(1S,2S,3S,4S,9R,12S,13R,17S)-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-7,15-dioxo-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraen-24-yl]-2-[3-methyl-5-(oxan-4-yl)phenyl]ethenolate has a molecular weight of 847.15 g/mol, XLogP of 6.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,3S,4S,9R,12S,13R,17S)-17-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,8,12,13,17-hexamethyl-7,15-dioxo-22-aza-26-azoniaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20(29),21,23-tetraen-24-yl]-2-[3-methyl-5-(oxan-4-yl)phenyl]ethenolate is sourced from PubChem (CID 163162927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).