methyl 3-(17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,6,9(27),10,12,14,16,18,20,22-undecaen-23-yl)propanoate

C34H35N5O4 — CID 137108471

About methyl 3-(17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,6,9(27),10,12,14,16,18,20,22-undecaen-23-yl)propanoate

methyl 3-(17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,6,9(27),10,12,14,16,18,20,22-undecaen-23-yl)propanoate (PubChem CID 137108471) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is methyl 3-(17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,6,9(27),10,12,14,16,18,20,22-undecaen-23-yl)propanoate.

Molecular Properties

• Compound Name: methyl 3-(17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,6,9(27),10,12,14,16,18,20,22-undecaen-23-yl)propanoate
• PubChem CID: 137108471
• Molecular Formula: C34H35N5O4
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.27
• IUPAC Name: methyl 3-(17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,6,9(27),10,12,14,16,18,20,22-undecaen-23-yl)propanoate
• SMILES: C=Cc1c2[nH]c(c1C)/C=C1\N=C(C(CCC(=O)OC)=C1C)c1c(O)[nH]c(=O)c3c(C)c([nH]c13)/C=c1\[nH]/c(c(C)c1CC)=C\2
• InChI: InChI=1S/C34H35N5O4/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)43-7)31(37-24)30-32-29(33(41)39-34(30)42)18(6)25(38-32)14-27-20(9-2)16(4)23(36-27)13-26(19)35-22/h8,12-14,35-36,38H,1,9-11H2,2-7H3,(H2,39,41,42)/b23-13-,24-12-,27-14-
• InChIKey: TUEGQUYKBLKUSM-HJAQTCMJSA-N
• XLogP: 4.43
• TPSA: 139.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-(17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,6,9(27),10,12,14,16,18,20,22-undecaen-23-yl)propanoate?

The IUPAC name of methyl 3-(17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,6,9(27),10,12,14,16,18,20,22-undecaen-23-yl)propanoate (CID 137108471) is methyl 3-(17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,6,9(27),10,12,14,16,18,20,22-undecaen-23-yl)propanoate.

What is the SMILES notation for methyl 3-(17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,6,9(27),10,12,14,16,18,20,22-undecaen-23-yl)propanoate?

The canonical SMILES for methyl 3-(17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,6,9(27),10,12,14,16,18,20,22-undecaen-23-yl)propanoate is C=Cc1c2[nH]c(c1C)/C=C1\N=C(C(CCC(=O)OC)=C1C)c1c(O)[nH]c(=O)c3c(C)c([nH]c13)/C=c1\[nH]/c(c(C)c1CC)=C\2.

What is the InChIKey of methyl 3-(17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,6,9(27),10,12,14,16,18,20,22-undecaen-23-yl)propanoate?

The InChIKey is TUEGQUYKBLKUSM-HJAQTCMJSA-N. The full InChI is InChI=1S/C34H35N5O4/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)43-7)31(37-24)30-32-29(33(41)39-34(30)42)18(6)25(38-32)14-27-20(9-2)16(4)23(36-27)13-26(19)35-22/h8,12-14,35-36,38H,1,9-11H2,2-7H3,(H2,39,41,42)/b23-13-,24-12-,27-14-.

What are the key properties of methyl 3-(17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,6,9(27),10,12,14,16,18,20,22-undecaen-23-yl)propanoate?

methyl 3-(17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,6,9(27),10,12,14,16,18,20,22-undecaen-23-yl)propanoate has a molecular weight of 577.69 g/mol, XLogP of 4.43, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(17-ethenyl-12-ethyl-3-hydroxy-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2,6,9(27),10,12,14,16,18,20,22-undecaen-23-yl)propanoate is sourced from PubChem (CID 137108471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).