methyl 3-[(22S,23S)-17-(1-dodecoxyethyl)-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate

C52H73N5O5 — CID 135406713

IUPACmethyl 3-[(22S,23S)-17-(1-dodecoxyethyl)-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
SMILESCCCCCCCCCCCCOC(C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(CCCCCC)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C52H73N5O5/c1-10-13-15-17-18-19-20-21-22-24-28-62-36(8)46-34(6)41-29-40-33(5)38(25-26-45(58)61-9)49(55-40)48-50-47(51(59)57(52(48)60)27-23-16-14-11-2)35(7)42(56-50)30-43-37(12-3)32(4)39(53-43)31-44(46)54-41/h29-31,33,36,38,55-56H,10-28H2,1-9H3/b40-29-,43-30-,44-31-,49-48+/t33-,36?,38-/m0/s1
InChIKeyXCORVQJZVLFGLA-UUHRQREHSA-N
MW848.19 g/mol
LogP12.96
Rot. Bonds22

About methyl 3-[(22S,23S)-17-(1-dodecoxyethyl)-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate

methyl 3-[(22S,23S)-17-(1-dodecoxyethyl)-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate (PubChem CID 135406713) has the molecular formula C52H73N5O5 and a molecular weight of 848.19 g/mol. Its IUPAC name is methyl 3-[(22S,23S)-17-(1-dodecoxyethyl)-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(22S,23S)-17-(1-dodecoxyethyl)-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
PubChem CID135406713
Molecular FormulaC52H73N5O5
Molecular Weight848.19 g/mol
Exact Mass847.56
IUPAC Namemethyl 3-[(22S,23S)-17-(1-dodecoxyethyl)-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate
SMILESCCCCCCCCCCCCOC(C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(CCCCCC)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C52H73N5O5/c1-10-13-15-17-18-19-20-21-22-24-28-62-36(8)46-34(6)41-29-40-33(5)38(25-26-45(58)61-9)49(55-40)48-50-47(51(59)57(52(48)60)27-23-16-14-11-2)35(7)42(56-50)30-43-37(12-3)32(4)39(53-43)31-44(46)54-41/h29-31,33,36,38,55-56H,10-28H2,1-9H3/b40-29-,43-30-,44-31-,49-48+/t33-,36?,38-/m0/s1
InChIKeyXCORVQJZVLFGLA-UUHRQREHSA-N
XLogP12.96
TPSA130.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.19
LogP ≤ 512.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 3-[(22S,23S)-17-(1-dodecoxyethyl)-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(22S,23S)-17-(1-dodecoxyethyl)-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
The IUPAC name of methyl 3-[(22S,23S)-17-(1-dodecoxyethyl)-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate (CID 135406713) is methyl 3-[(22S,23S)-17-(1-dodecoxyethyl)-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate.
What is the SMILES notation for methyl 3-[(22S,23S)-17-(1-dodecoxyethyl)-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
The canonical SMILES for methyl 3-[(22S,23S)-17-(1-dodecoxyethyl)-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate is CCCCCCCCCCCCOC(C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(CCCCCC)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C.
What is the InChIKey of methyl 3-[(22S,23S)-17-(1-dodecoxyethyl)-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
The InChIKey is XCORVQJZVLFGLA-UUHRQREHSA-N. The full InChI is InChI=1S/C52H73N5O5/c1-10-13-15-17-18-19-20-21-22-24-28-62-36(8)46-34(6)41-29-40-33(5)38(25-26-45(58)61-9)49(55-40)48-50-47(51(59)57(52(48)60)27-23-16-14-11-2)35(7)42(56-50)30-43-37(12-3)32(4)39(53-43)31-44(46)54-41/h29-31,33,36,38,55-56H,10-28H2,1-9H3/b40-29-,43-30-,44-31-,49-48+/t33-,36?,38-/m0/s1.
What are the key properties of methyl 3-[(22S,23S)-17-(1-dodecoxyethyl)-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate?
methyl 3-[(22S,23S)-17-(1-dodecoxyethyl)-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate has a molecular weight of 848.19 g/mol, XLogP of 12.96, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(22S,23S)-17-(1-dodecoxyethyl)-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoate is sourced from PubChem (CID 135406713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).