methyl 3-[(22S,23S)-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-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

C43H55N5O5 — CID 135451880

About methyl 3-[(22S,23S)-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-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)-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-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 135451880) has the molecular formula C43H55N5O5 and a molecular weight of 721.94 g/mol. Its IUPAC name is methyl 3-[(22S,23S)-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-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 Name: methyl 3-[(22S,23S)-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-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: 135451880
• Molecular Formula: C43H55N5O5
• Molecular Weight: 721.94 g/mol
• Exact Mass: 721.42
• IUPAC Name: methyl 3-[(22S,23S)-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-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
• SMILES: CCCCCCOC(C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(CCC)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C43H55N5O5/c1-10-13-14-15-19-53-27(8)37-25(6)32-20-31-24(5)29(16-17-36(49)52-9)40(46-31)39-41-38(42(50)48(18-11-2)43(39)51)26(7)33(47-41)21-34-28(12-3)23(4)30(44-34)22-35(37)45-32/h20-22,24,27,29,46-47H,10-19H2,1-9H3/b31-20-,34-21-,35-22-,40-39+/t24-,27?,29-/m0/s1
• InChIKey: JLLIQIXZYRFMJY-JYSLOALHSA-N
• XLogP: 9.45
• TPSA: 130.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.94
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(22S,23S)-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-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)-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-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 135451880) is methyl 3-[(22S,23S)-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-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)-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-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)-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-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 CCCCCCOC(C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(CCC)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of methyl 3-[(22S,23S)-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-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 JLLIQIXZYRFMJY-JYSLOALHSA-N. The full InChI is InChI=1S/C43H55N5O5/c1-10-13-14-15-19-53-27(8)37-25(6)32-20-31-24(5)29(16-17-36(49)52-9)40(46-31)39-41-38(42(50)48(18-11-2)43(39)51)26(7)33(47-41)21-34-28(12-3)23(4)30(44-34)22-35(37)45-32/h20-22,24,27,29,46-47H,10-19H2,1-9H3/b31-20-,34-21-,35-22-,40-39+/t24-,27?,29-/m0/s1.

What are the key properties of methyl 3-[(22S,23S)-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-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)-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-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 721.94 g/mol, XLogP of 9.45, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(22S,23S)-12-ethyl-17-(1-hexoxyethyl)-13,18,22,27-tetramethyl-3,5-dioxo-4-propyl-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 135451880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).