3-[(3R,21R,22S)-16-ethenyl-11-ethyl-3,4,21-trihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

C35H36N4O7 — CID 137098959

About 3-[(3R,21R,22S)-16-ethenyl-11-ethyl-3,4,21-trihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

3-[(3R,21R,22S)-16-ethenyl-11-ethyl-3,4,21-trihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid (PubChem CID 137098959) has the molecular formula C35H36N4O7 and a molecular weight of 624.69 g/mol. Its IUPAC name is 3-[(3R,21R,22S)-16-ethenyl-11-ethyl-3,4,21-trihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,21R,22S)-16-ethenyl-11-ethyl-3,4,21-trihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
• PubChem CID: 137098959
• Molecular Formula: C35H36N4O7
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.26
• IUPAC Name: 3-[(3R,21R,22S)-16-ethenyl-11-ethyl-3,4,21-trihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@@](O)(C(=O)OC)/C(=C5/N/C(=C\2)[C@](C)(O)[C@H]5CCC(=O)O)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C35H36N4O7/c1-8-18-15(3)21-12-24-19(9-2)16(4)23(37-24)14-26-34(6,44)20(10-11-27(40)41)30(39-26)29-31-28(32(42)35(29,45)33(43)46-7)17(5)22(38-31)13-25(18)36-21/h9,12-14,20,39,42,44-45H,2,8,10-11H2,1,3-7H3,(H,40,41)/b24-12-,25-13-,26-14-,30-29+/t20-,34+,35+/m0/s1
• InChIKey: LWAPEVZNDDNPCG-NUXFXXQBSA-N
• XLogP: 4.34
• TPSA: 173.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,21R,22S)-16-ethenyl-11-ethyl-3,4,21-trihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid?

The IUPAC name of 3-[(3R,21R,22S)-16-ethenyl-11-ethyl-3,4,21-trihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid (CID 137098959) is 3-[(3R,21R,22S)-16-ethenyl-11-ethyl-3,4,21-trihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,21R,22S)-16-ethenyl-11-ethyl-3,4,21-trihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid?

The canonical SMILES for 3-[(3R,21R,22S)-16-ethenyl-11-ethyl-3,4,21-trihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@@](O)(C(=O)OC)/C(=C5/N/C(=C\2)[C@](C)(O)[C@H]5CCC(=O)O)C4=N3)C(CC)=C1C.

What is the InChIKey of 3-[(3R,21R,22S)-16-ethenyl-11-ethyl-3,4,21-trihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid?

The InChIKey is LWAPEVZNDDNPCG-NUXFXXQBSA-N. The full InChI is InChI=1S/C35H36N4O7/c1-8-18-15(3)21-12-24-19(9-2)16(4)23(37-24)14-26-34(6,44)20(10-11-27(40)41)30(39-26)29-31-28(32(42)35(29,45)33(43)46-7)17(5)22(38-31)13-25(18)36-21/h9,12-14,20,39,42,44-45H,2,8,10-11H2,1,3-7H3,(H,40,41)/b24-12-,25-13-,26-14-,30-29+/t20-,34+,35+/m0/s1.

What are the key properties of 3-[(3R,21R,22S)-16-ethenyl-11-ethyl-3,4,21-trihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid?

3-[(3R,21R,22S)-16-ethenyl-11-ethyl-3,4,21-trihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid has a molecular weight of 624.69 g/mol, XLogP of 4.34, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,21R,22S)-16-ethenyl-11-ethyl-3,4,21-trihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid is sourced from PubChem (CID 137098959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).