methyl 3-[(19R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-22-(4-nitrophenyl)-21,23-dioxo-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate

C46H44N6O8 — CID 162656841

IUPACmethyl 3-[(19R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-22-(4-nitrophenyl)-21,23-dioxo-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate
SMILESC=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)c(CCC(=O)OC)c4C)[C@@]1(C)C3=CCC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21
InChIInChI=1S/C46H44N6O8/c1-8-28-23(2)34-20-39-32-16-13-31-43(45(56)51(44(31)55)26-9-11-27(12-10-26)52(57)58)46(32,5)40(50-39)22-35-25(4)30(15-18-42(54)60-7)38(49-35)21-37-29(14-17-41(53)59-6)24(3)33(48-37)19-36(28)47-34/h8-12,16,19-22,31,43,47,49H,1,13-15,17-18H2,2-7H3/b33-19+,34-20-,35-22+,36-19-,37-21+,38-21-,39-20-,40-22+/t31?,43?,46-/m1/s1
InChIKeyFJFFRYHSBQXTMD-OUUMFOQNSA-N
MW808.89 g/mol
LogP8.02
Rot. Bonds9

About methyl 3-[(19R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-22-(4-nitrophenyl)-21,23-dioxo-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate

methyl 3-[(19R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-22-(4-nitrophenyl)-21,23-dioxo-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate (PubChem CID 162656841) has the molecular formula C46H44N6O8 and a molecular weight of 808.89 g/mol. Its IUPAC name is methyl 3-[(19R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-22-(4-nitrophenyl)-21,23-dioxo-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(19R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-22-(4-nitrophenyl)-21,23-dioxo-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate
PubChem CID162656841
Molecular FormulaC46H44N6O8
Molecular Weight808.89 g/mol
Exact Mass808.32
IUPAC Namemethyl 3-[(19R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-22-(4-nitrophenyl)-21,23-dioxo-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate
SMILESC=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)c(CCC(=O)OC)c4C)[C@@]1(C)C3=CCC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21
InChIInChI=1S/C46H44N6O8/c1-8-28-23(2)34-20-39-32-16-13-31-43(45(56)51(44(31)55)26-9-11-27(12-10-26)52(57)58)46(32,5)40(50-39)22-35-25(4)30(15-18-42(54)60-7)38(49-35)21-37-29(14-17-41(53)59-6)24(3)33(48-37)19-36(28)47-34/h8-12,16,19-22,31,43,47,49H,1,13-15,17-18H2,2-7H3/b33-19+,34-20-,35-22+,36-19-,37-21+,38-21-,39-20-,40-22+/t31?,43?,46-/m1/s1
InChIKeyFJFFRYHSBQXTMD-OUUMFOQNSA-N
XLogP8.02
TPSA190.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.89
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 3-[(19R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-22-(4-nitrophenyl)-21,23-dioxo-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(19R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-22-(4-nitrophenyl)-21,23-dioxo-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate?
The IUPAC name of methyl 3-[(19R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-22-(4-nitrophenyl)-21,23-dioxo-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate (CID 162656841) is methyl 3-[(19R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-22-(4-nitrophenyl)-21,23-dioxo-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate.
What is the SMILES notation for methyl 3-[(19R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-22-(4-nitrophenyl)-21,23-dioxo-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate?
The canonical SMILES for methyl 3-[(19R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-22-(4-nitrophenyl)-21,23-dioxo-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate is C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)c(CCC(=O)OC)c4C)[C@@]1(C)C3=CCC2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C21.
What is the InChIKey of methyl 3-[(19R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-22-(4-nitrophenyl)-21,23-dioxo-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate?
The InChIKey is FJFFRYHSBQXTMD-OUUMFOQNSA-N. The full InChI is InChI=1S/C46H44N6O8/c1-8-28-23(2)34-20-39-32-16-13-31-43(45(56)51(44(31)55)26-9-11-27(12-10-26)52(57)58)46(32,5)40(50-39)22-35-25(4)30(15-18-42(54)60-7)38(49-35)21-37-29(14-17-41(53)59-6)24(3)33(48-37)19-36(28)47-34/h8-12,16,19-22,31,43,47,49H,1,13-15,17-18H2,2-7H3/b33-19+,34-20-,35-22+,36-19-,37-21+,38-21-,39-20-,40-22+/t31?,43?,46-/m1/s1.
What are the key properties of methyl 3-[(19R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-22-(4-nitrophenyl)-21,23-dioxo-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate?
methyl 3-[(19R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-22-(4-nitrophenyl)-21,23-dioxo-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate has a molecular weight of 808.89 g/mol, XLogP of 8.02, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(19R)-5-ethenyl-10-(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-22-(4-nitrophenyl)-21,23-dioxo-22,28,29,30,31-pentazaheptacyclo[16.9.1.13,6.18,11.113,16.019,27.020,24]hentriaconta-1(28),2,4,6,8(30),9,11,13,15,17,26-undecaen-14-yl]propanoate is sourced from PubChem (CID 162656841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).