methyl 3-[(12S,13S,22S,23S)-12-ethyl-17-formyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate

C39H47N5O5 — CID 136734438

About methyl 3-[(12S,13S,22S,23S)-12-ethyl-17-formyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate

methyl 3-[(12S,13S,22S,23S)-12-ethyl-17-formyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate (PubChem CID 136734438) has the molecular formula C39H47N5O5 and a molecular weight of 665.84 g/mol. Its IUPAC name is methyl 3-[(12S,13S,22S,23S)-12-ethyl-17-formyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(12S,13S,22S,23S)-12-ethyl-17-formyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate
• PubChem CID: 136734438
• Molecular Formula: C39H47N5O5
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.36
• IUPAC Name: methyl 3-[(12S,13S,22S,23S)-12-ethyl-17-formyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate
• SMILES: CCCCCCN1C(=O)c2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(c6C)C1=O)[C@@H](CC)[C@@H]5C)C(C=O)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC
• InChI: InChI=1S/C39H47N5O5/c1-8-10-11-12-15-44-38(47)34-23(6)30-18-31-24(9-2)20(3)28(40-31)17-32-26(19-45)22(5)27(41-32)16-29-21(4)25(13-14-33(46)49-7)36(42-29)35(39(44)48)37(34)43-30/h16-21,24-25,40,43H,8-15H2,1-7H3/b27-16-,28-17-,31-18-,36-35+/t20-,21-,24-,25-/m0/s1
• InChIKey: FNDTUNFRJURBIK-IMESGXCPSA-N
• XLogP: 7.79
• TPSA: 138.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(12S,13S,22S,23S)-12-ethyl-17-formyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate?

The IUPAC name of methyl 3-[(12S,13S,22S,23S)-12-ethyl-17-formyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate (CID 136734438) is methyl 3-[(12S,13S,22S,23S)-12-ethyl-17-formyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate.

What is the SMILES notation for methyl 3-[(12S,13S,22S,23S)-12-ethyl-17-formyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate?

The canonical SMILES for methyl 3-[(12S,13S,22S,23S)-12-ethyl-17-formyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate is CCCCCCN1C(=O)c2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(c6C)C1=O)[C@@H](CC)[C@@H]5C)C(C=O)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC.

What is the InChIKey of methyl 3-[(12S,13S,22S,23S)-12-ethyl-17-formyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate?

The InChIKey is FNDTUNFRJURBIK-IMESGXCPSA-N. The full InChI is InChI=1S/C39H47N5O5/c1-8-10-11-12-15-44-38(47)34-23(6)30-18-31-24(9-2)20(3)28(40-31)17-32-26(19-45)22(5)27(41-32)16-29-21(4)25(13-14-33(46)49-7)36(42-29)35(39(44)48)37(34)43-30/h16-21,24-25,40,43H,8-15H2,1-7H3/b27-16-,28-17-,31-18-,36-35+/t20-,21-,24-,25-/m0/s1.

What are the key properties of methyl 3-[(12S,13S,22S,23S)-12-ethyl-17-formyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate?

methyl 3-[(12S,13S,22S,23S)-12-ethyl-17-formyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate has a molecular weight of 665.84 g/mol, XLogP of 7.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(12S,13S,22S,23S)-12-ethyl-17-formyl-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),10,14,16(25),17,19,21(24)-nonaen-23-yl]propanoate is sourced from PubChem (CID 136734438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).