3-[(1S,3S,8Z,10S,11S,12Z,14R,20Z)-5-ethenyl-22-ethyl-14-methoxycarbonyl-6,10,23,25-tetramethyl-15-oxo-2-oxa-18,24,26,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.013,17]heptacosa-4,6,8,12,16,19(25),20,22-octaen-11-yl]propanoic acid

C35H38N4O6 — CID 155289153

About 3-[(1S,3S,8Z,10S,11S,12Z,14R,20Z)-5-ethenyl-22-ethyl-14-methoxycarbonyl-6,10,23,25-tetramethyl-15-oxo-2-oxa-18,24,26,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.013,17]heptacosa-4,6,8,12,16,19(25),20,22-octaen-11-yl]propanoic acid

3-[(1S,3S,8Z,10S,11S,12Z,14R,20Z)-5-ethenyl-22-ethyl-14-methoxycarbonyl-6,10,23,25-tetramethyl-15-oxo-2-oxa-18,24,26,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.013,17]heptacosa-4,6,8,12,16,19(25),20,22-octaen-11-yl]propanoic acid (PubChem CID 155289153) has the molecular formula C35H38N4O6 and a molecular weight of 610.71 g/mol. Its IUPAC name is 3-[(1S,3S,8Z,10S,11S,12Z,14R,20Z)-5-ethenyl-22-ethyl-14-methoxycarbonyl-6,10,23,25-tetramethyl-15-oxo-2-oxa-18,24,26,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.013,17]heptacosa-4,6,8,12,16,19(25),20,22-octaen-11-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,3S,8Z,10S,11S,12Z,14R,20Z)-5-ethenyl-22-ethyl-14-methoxycarbonyl-6,10,23,25-tetramethyl-15-oxo-2-oxa-18,24,26,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.013,17]heptacosa-4,6,8,12,16,19(25),20,22-octaen-11-yl]propanoic acid
• PubChem CID: 155289153
• Molecular Formula: C35H38N4O6
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.28
• IUPAC Name: 3-[(1S,3S,8Z,10S,11S,12Z,14R,20Z)-5-ethenyl-22-ethyl-14-methoxycarbonyl-6,10,23,25-tetramethyl-15-oxo-2-oxa-18,24,26,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.013,17]heptacosa-4,6,8,12,16,19(25),20,22-octaen-11-yl]propanoic acid
• SMILES: C=Cc1c2[nH]c(c1C)/C=C1\N/C(=C3\c4[nH]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=C3\N[C@]4(O[C@@H]24)C(C)=C3CC)[C@@H](CCC(=O)O)[C@@H]1C
• InChI: InChI=1S/C35H38N4O6/c1-8-18-14(3)21-12-22-15(4)20(10-11-25(40)41)29(36-22)27-28(34(43)44-7)32(42)26-16(5)23(38-31(26)27)13-24-19(9-2)17(6)35(39-24)33(45-35)30(18)37-21/h8,12-13,15,20,28,33,36-39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,24-13-,29-27+/t15-,20-,28+,33-,35-/m0/s1
• InChIKey: DIXCKYZDBNLZFR-ZQISGNNKSA-N
• XLogP: 5.51
• TPSA: 148.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S,8Z,10S,11S,12Z,14R,20Z)-5-ethenyl-22-ethyl-14-methoxycarbonyl-6,10,23,25-tetramethyl-15-oxo-2-oxa-18,24,26,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.013,17]heptacosa-4,6,8,12,16,19(25),20,22-octaen-11-yl]propanoic acid?

The IUPAC name of 3-[(1S,3S,8Z,10S,11S,12Z,14R,20Z)-5-ethenyl-22-ethyl-14-methoxycarbonyl-6,10,23,25-tetramethyl-15-oxo-2-oxa-18,24,26,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.013,17]heptacosa-4,6,8,12,16,19(25),20,22-octaen-11-yl]propanoic acid (CID 155289153) is 3-[(1S,3S,8Z,10S,11S,12Z,14R,20Z)-5-ethenyl-22-ethyl-14-methoxycarbonyl-6,10,23,25-tetramethyl-15-oxo-2-oxa-18,24,26,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.013,17]heptacosa-4,6,8,12,16,19(25),20,22-octaen-11-yl]propanoic acid.

What is the SMILES notation for 3-[(1S,3S,8Z,10S,11S,12Z,14R,20Z)-5-ethenyl-22-ethyl-14-methoxycarbonyl-6,10,23,25-tetramethyl-15-oxo-2-oxa-18,24,26,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.013,17]heptacosa-4,6,8,12,16,19(25),20,22-octaen-11-yl]propanoic acid?

The canonical SMILES for 3-[(1S,3S,8Z,10S,11S,12Z,14R,20Z)-5-ethenyl-22-ethyl-14-methoxycarbonyl-6,10,23,25-tetramethyl-15-oxo-2-oxa-18,24,26,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.013,17]heptacosa-4,6,8,12,16,19(25),20,22-octaen-11-yl]propanoic acid is C=Cc1c2[nH]c(c1C)/C=C1\N/C(=C3\c4[nH]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=C3\N[C@]4(O[C@@H]24)C(C)=C3CC)[C@@H](CCC(=O)O)[C@@H]1C.

What is the InChIKey of 3-[(1S,3S,8Z,10S,11S,12Z,14R,20Z)-5-ethenyl-22-ethyl-14-methoxycarbonyl-6,10,23,25-tetramethyl-15-oxo-2-oxa-18,24,26,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.013,17]heptacosa-4,6,8,12,16,19(25),20,22-octaen-11-yl]propanoic acid?

The InChIKey is DIXCKYZDBNLZFR-ZQISGNNKSA-N. The full InChI is InChI=1S/C35H38N4O6/c1-8-18-14(3)21-12-22-15(4)20(10-11-25(40)41)29(36-22)27-28(34(43)44-7)32(42)26-16(5)23(38-31(26)27)13-24-19(9-2)17(6)35(39-24)33(45-35)30(18)37-21/h8,12-13,15,20,28,33,36-39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,24-13-,29-27+/t15-,20-,28+,33-,35-/m0/s1.

What are the key properties of 3-[(1S,3S,8Z,10S,11S,12Z,14R,20Z)-5-ethenyl-22-ethyl-14-methoxycarbonyl-6,10,23,25-tetramethyl-15-oxo-2-oxa-18,24,26,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.013,17]heptacosa-4,6,8,12,16,19(25),20,22-octaen-11-yl]propanoic acid?

3-[(1S,3S,8Z,10S,11S,12Z,14R,20Z)-5-ethenyl-22-ethyl-14-methoxycarbonyl-6,10,23,25-tetramethyl-15-oxo-2-oxa-18,24,26,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.013,17]heptacosa-4,6,8,12,16,19(25),20,22-octaen-11-yl]propanoic acid has a molecular weight of 610.71 g/mol, XLogP of 5.51, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,3S,8Z,10S,11S,12Z,14R,20Z)-5-ethenyl-22-ethyl-14-methoxycarbonyl-6,10,23,25-tetramethyl-15-oxo-2-oxa-18,24,26,27-tetrazaheptacyclo[19.2.1.14,7.19,12.116,19.01,3.013,17]heptacosa-4,6,8,12,16,19(25),20,22-octaen-11-yl]propanoic acid is sourced from PubChem (CID 155289153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).