2-[17-[2-(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 163162925

IUPAC2-[17-[2-(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
SMILESCc1cc(C(=C[O-])C2=C3N=CC4=C3[NH+](C2)CC2C3=C(C(=O)CC3(C)C3(C)CCC5C(C)(C)C(=O)CCC5(C)C3C2O)C(C)(CC(O)C2OC2(C)C)CC4)cc(C2CCOCC2)c1
InChIInChI=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
InChIKeyRQBHACXFZGKNBO-UHFFFAOYSA-N
MW847.15 g/mol
LogP6.50
Rot. Bonds6

About 2-[17-[2-(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-[17-[2-(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 163162925) has the molecular formula C53H70N2O7 and a molecular weight of 847.15 g/mol. Its IUPAC name is 2-[17-[2-(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 Name2-[17-[2-(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 CID163162925
Molecular FormulaC53H70N2O7
Molecular Weight847.15 g/mol
Exact Mass846.52
IUPAC Name2-[17-[2-(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
SMILESCc1cc(C(=C[O-])C2=C3N=CC4=C3[NH+](C2)CC2C3=C(C(=O)CC3(C)C3(C)CCC5C(C)(C)C(=O)CCC5(C)C3C2O)C(C)(CC(O)C2OC2(C)C)CC4)cc(C2CCOCC2)c1
InChIInChI=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
InChIKeyRQBHACXFZGKNBO-UHFFFAOYSA-N
XLogP6.50
TPSA136.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.15
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[17-[2-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[17-[2-(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-[17-[2-(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 163162925) is 2-[17-[2-(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-[17-[2-(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-[17-[2-(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)CC2C3=C(C(=O)CC3(C)C3(C)CCC5C(C)(C)C(=O)CCC5(C)C3C2O)C(C)(CC(O)C2OC2(C)C)CC4)cc(C2CCOCC2)c1.
What is the InChIKey of 2-[17-[2-(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-UHFFFAOYSA-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.
What are the key properties of 2-[17-[2-(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-[17-[2-(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-[17-[2-(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 163162925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).