methyl 3-[(22S,23S)-17-(1-decoxyethyl)-4-decyl-12-ethyl-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

C54H77N5O5 — CID 135424109

About methyl 3-[(22S,23S)-17-(1-decoxyethyl)-4-decyl-12-ethyl-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-decoxyethyl)-4-decyl-12-ethyl-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 135424109) has the molecular formula C54H77N5O5 and a molecular weight of 876.24 g/mol. Its IUPAC name is methyl 3-[(22S,23S)-17-(1-decoxyethyl)-4-decyl-12-ethyl-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 Name: methyl 3-[(22S,23S)-17-(1-decoxyethyl)-4-decyl-12-ethyl-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: 135424109
• Molecular Formula: C54H77N5O5
• Molecular Weight: 876.24 g/mol
• Exact Mass: 875.59
• IUPAC Name: methyl 3-[(22S,23S)-17-(1-decoxyethyl)-4-decyl-12-ethyl-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
• SMILES: CCCCCCCCCCOC(C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(CCCCCCCCCC)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C54H77N5O5/c1-10-13-15-17-19-21-23-25-29-59-53(61)49-37(7)44-32-45-39(12-3)34(4)41(55-45)33-46-48(38(8)64-30-26-24-22-20-18-16-14-11-2)36(6)43(56-46)31-42-35(5)40(27-28-47(60)63-9)51(57-42)50(54(59)62)52(49)58-44/h31-33,35,38,40,57-58H,10-30H2,1-9H3/b42-31-,45-32-,46-33-,51-50+/t35-,38?,40-/m0/s1
• InChIKey: XUWXIOMGLLMCAP-WUXGTQOISA-N
• XLogP: 13.74
• TPSA: 130.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.24
LogP ≤ 5	13.74
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)-17-(1-decoxyethyl)-4-decyl-12-ethyl-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-decoxyethyl)-4-decyl-12-ethyl-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 135424109) is methyl 3-[(22S,23S)-17-(1-decoxyethyl)-4-decyl-12-ethyl-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-decoxyethyl)-4-decyl-12-ethyl-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-decoxyethyl)-4-decyl-12-ethyl-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 CCCCCCCCCCOC(C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(CCCCCCCCCC)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of methyl 3-[(22S,23S)-17-(1-decoxyethyl)-4-decyl-12-ethyl-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 XUWXIOMGLLMCAP-WUXGTQOISA-N. The full InChI is InChI=1S/C54H77N5O5/c1-10-13-15-17-19-21-23-25-29-59-53(61)49-37(7)44-32-45-39(12-3)34(4)41(55-45)33-46-48(38(8)64-30-26-24-22-20-18-16-14-11-2)36(6)43(56-46)31-42-35(5)40(27-28-47(60)63-9)51(57-42)50(54(59)62)52(49)58-44/h31-33,35,38,40,57-58H,10-30H2,1-9H3/b42-31-,45-32-,46-33-,51-50+/t35-,38?,40-/m0/s1.

What are the key properties of methyl 3-[(22S,23S)-17-(1-decoxyethyl)-4-decyl-12-ethyl-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-decoxyethyl)-4-decyl-12-ethyl-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 876.24 g/mol, XLogP of 13.74, 24 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-decoxyethyl)-4-decyl-12-ethyl-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 135424109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).