methyl 3-[(23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-ethenyl-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

C43H39F6N5O4 — CID 136609848

About methyl 3-[(23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-ethenyl-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-[(23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-ethenyl-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 136609848) has the molecular formula C43H39F6N5O4 and a molecular weight of 803.80 g/mol. Its IUPAC name is methyl 3-[(23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-ethenyl-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-[(23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-ethenyl-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: 136609848
• Molecular Formula: C43H39F6N5O4
• Molecular Weight: 803.80 g/mol
• Exact Mass: 803.29
• IUPAC Name: methyl 3-[(23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-ethenyl-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: C=CC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C4=O)[C@@H](CCC(=O)OC)C3C
• InChI: InChI=1S/C43H39F6N5O4/c1-8-26-19(3)29-15-31-21(5)28(10-11-35(55)58-7)38(52-31)37-39-36(22(6)32(53-39)17-34-27(9-2)20(4)30(51-34)16-33(26)50-29)40(56)54(41(37)57)18-23-12-24(42(44,45)46)14-25(13-23)43(47,48)49/h8,12-17,21,28,52-53H,1,9-11,18H2,2-7H3/b31-15-,33-16-,34-17-,38-37+/t21?,28-/m0/s1
• InChIKey: OVBKFCOJPCSWCI-ABSDUXHLSA-N
• XLogP: 10.48
• TPSA: 121.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.80
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-ethenyl-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-[(23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-ethenyl-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 136609848) is methyl 3-[(23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-ethenyl-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-[(23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-ethenyl-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-[(23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-ethenyl-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 C=CC1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)C(C)=C6CC)c(C)c5C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C4=O)[C@@H](CCC(=O)OC)C3C.

What is the InChIKey of methyl 3-[(23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-ethenyl-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 OVBKFCOJPCSWCI-ABSDUXHLSA-N. The full InChI is InChI=1S/C43H39F6N5O4/c1-8-26-19(3)29-15-31-21(5)28(10-11-35(55)58-7)38(52-31)37-39-36(22(6)32(53-39)17-34-27(9-2)20(4)30(51-34)16-33(26)50-29)40(56)54(41(37)57)18-23-12-24(42(44,45)46)14-25(13-23)43(47,48)49/h8,12-17,21,28,52-53H,1,9-11,18H2,2-7H3/b31-15-,33-16-,34-17-,38-37+/t21?,28-/m0/s1.

What are the key properties of methyl 3-[(23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-ethenyl-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-[(23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-ethenyl-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 803.80 g/mol, XLogP of 10.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(23S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-17-ethenyl-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 136609848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).