methyl 3-[(22S,23S)-12,17-diethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-20-[(E)-4,4,4-trifluoro-3-hydroxybut-1-enyl]-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

C44H52F3N5O5 — CID 136870962

About methyl 3-[(22S,23S)-12,17-diethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-20-[(E)-4,4,4-trifluoro-3-hydroxybut-1-enyl]-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)-12,17-diethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-20-[(E)-4,4,4-trifluoro-3-hydroxybut-1-enyl]-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 136870962) has the molecular formula C44H52F3N5O5 and a molecular weight of 787.92 g/mol. Its IUPAC name is methyl 3-[(22S,23S)-12,17-diethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-20-[(E)-4,4,4-trifluoro-3-hydroxybut-1-enyl]-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)-12,17-diethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-20-[(E)-4,4,4-trifluoro-3-hydroxybut-1-enyl]-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: 136870962
• Molecular Formula: C44H52F3N5O5
• Molecular Weight: 787.92 g/mol
• Exact Mass: 787.39
• IUPAC Name: methyl 3-[(22S,23S)-12,17-diethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-20-[(E)-4,4,4-trifluoro-3-hydroxybut-1-enyl]-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: CCCCCCN1C(=O)c2c3[nH]c(c(/C=C/C(O)C(F)(F)F)c4nc(cc5nc(cc6[nH]c2c(c6C)C1=O)C(CC)=C5C)C(CC)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC
• InChI: InChI=1S/C44H52F3N5O5/c1-9-12-13-14-19-52-42(55)36-25(7)31-21-32-26(10-2)22(4)30(48-32)20-33-27(11-3)23(5)38(50-33)29(15-17-34(53)44(45,46)47)39-24(6)28(16-18-35(54)57-8)40(51-39)37(43(52)56)41(36)49-31/h15,17,20-21,24,28,34,49,51,53H,9-14,16,18-19H2,1-8H3/b17-15+,32-21-,33-20-,39-29-,40-37+/t24-,28-,34?/m0/s1
• InChIKey: RRQYHWSQVQAIHL-YLIYILBUSA-N
• XLogP: 9.98
• TPSA: 141.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.92
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	3
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)-12,17-diethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-20-[(E)-4,4,4-trifluoro-3-hydroxybut-1-enyl]-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)-12,17-diethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-20-[(E)-4,4,4-trifluoro-3-hydroxybut-1-enyl]-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 136870962) is methyl 3-[(22S,23S)-12,17-diethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-20-[(E)-4,4,4-trifluoro-3-hydroxybut-1-enyl]-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)-12,17-diethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-20-[(E)-4,4,4-trifluoro-3-hydroxybut-1-enyl]-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)-12,17-diethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-20-[(E)-4,4,4-trifluoro-3-hydroxybut-1-enyl]-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 CCCCCCN1C(=O)c2c3[nH]c(c(/C=C/C(O)C(F)(F)F)c4nc(cc5nc(cc6[nH]c2c(c6C)C1=O)C(CC)=C5C)C(CC)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC.

What is the InChIKey of methyl 3-[(22S,23S)-12,17-diethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-20-[(E)-4,4,4-trifluoro-3-hydroxybut-1-enyl]-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 RRQYHWSQVQAIHL-YLIYILBUSA-N. The full InChI is InChI=1S/C44H52F3N5O5/c1-9-12-13-14-19-52-42(55)36-25(7)31-21-32-26(10-2)22(4)30(48-32)20-33-27(11-3)23(5)38(50-33)29(15-17-34(53)44(45,46)47)39-24(6)28(16-18-35(54)57-8)40(51-39)37(43(52)56)41(36)49-31/h15,17,20-21,24,28,34,49,51,53H,9-14,16,18-19H2,1-8H3/b17-15+,32-21-,33-20-,39-29-,40-37+/t24-,28-,34?/m0/s1.

What are the key properties of methyl 3-[(22S,23S)-12,17-diethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-20-[(E)-4,4,4-trifluoro-3-hydroxybut-1-enyl]-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)-12,17-diethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-20-[(E)-4,4,4-trifluoro-3-hydroxybut-1-enyl]-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 787.92 g/mol, XLogP of 9.98, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(22S,23S)-12,17-diethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-20-[(E)-4,4,4-trifluoro-3-hydroxybut-1-enyl]-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 136870962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).