methyl 3-[(22S,23S)-17-ethenyl-12-ethyl-27-formyl-4-hexyl-13,18,22-trimethyl-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

C40H45N5O5 — CID 136698301

About methyl 3-[(22S,23S)-17-ethenyl-12-ethyl-27-formyl-4-hexyl-13,18,22-trimethyl-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-ethenyl-12-ethyl-27-formyl-4-hexyl-13,18,22-trimethyl-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 136698301) has the molecular formula C40H45N5O5 and a molecular weight of 675.83 g/mol. Its IUPAC name is methyl 3-[(22S,23S)-17-ethenyl-12-ethyl-27-formyl-4-hexyl-13,18,22-trimethyl-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-ethenyl-12-ethyl-27-formyl-4-hexyl-13,18,22-trimethyl-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: 136698301
• Molecular Formula: C40H45N5O5
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.34
• IUPAC Name: methyl 3-[(22S,23S)-17-ethenyl-12-ethyl-27-formyl-4-hexyl-13,18,22-trimethyl-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: C=CC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C=O)c5C(=O)N(CCCCCC)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C
• InChI: InChI=1S/C40H45N5O5/c1-8-11-12-13-16-45-39(48)35-27(20-46)33-19-32-25(10-3)22(5)29(42-32)18-31-24(9-2)21(4)28(41-31)17-30-23(6)26(14-15-34(47)50-7)37(43-30)36(40(45)49)38(35)44-33/h9,17-20,23,26,43-44H,2,8,10-16H2,1,3-7H3/b30-17-,31-18-,32-19-,37-36+/t23-,26-/m0/s1
• InChIKey: WWWJEKVIZFEFBK-PWMGDWILSA-N
• XLogP: 8.32
• TPSA: 138.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	8.32
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-[(22S,23S)-17-ethenyl-12-ethyl-27-formyl-4-hexyl-13,18,22-trimethyl-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-ethenyl-12-ethyl-27-formyl-4-hexyl-13,18,22-trimethyl-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 136698301) is methyl 3-[(22S,23S)-17-ethenyl-12-ethyl-27-formyl-4-hexyl-13,18,22-trimethyl-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-ethenyl-12-ethyl-27-formyl-4-hexyl-13,18,22-trimethyl-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-ethenyl-12-ethyl-27-formyl-4-hexyl-13,18,22-trimethyl-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 C=CC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C=O)c5C(=O)N(CCCCCC)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C.

What is the InChIKey of methyl 3-[(22S,23S)-17-ethenyl-12-ethyl-27-formyl-4-hexyl-13,18,22-trimethyl-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 WWWJEKVIZFEFBK-PWMGDWILSA-N. The full InChI is InChI=1S/C40H45N5O5/c1-8-11-12-13-16-45-39(48)35-27(20-46)33-19-32-25(10-3)22(5)29(42-32)18-31-24(9-2)21(4)28(41-31)17-30-23(6)26(14-15-34(47)50-7)37(43-30)36(40(45)49)38(35)44-33/h9,17-20,23,26,43-44H,2,8,10-16H2,1,3-7H3/b30-17-,31-18-,32-19-,37-36+/t23-,26-/m0/s1.

What are the key properties of methyl 3-[(22S,23S)-17-ethenyl-12-ethyl-27-formyl-4-hexyl-13,18,22-trimethyl-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-ethenyl-12-ethyl-27-formyl-4-hexyl-13,18,22-trimethyl-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 675.83 g/mol, XLogP of 8.32, 11 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-ethenyl-12-ethyl-27-formyl-4-hexyl-13,18,22-trimethyl-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 136698301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).