3-[(8S,9S,18R,19R)-14-acetyl-19-ethyl-5-methoxycarbonyl-9,13,18,23,23,25-hexamethyl-4-oxo-1,24,26,27-tetrazaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2(6),3(25),7(27),10,12,14,16,20(26),21-nonaen-8-yl]propanoic acid

C38H42N4O6 — CID 129154571

About 3-[(8S,9S,18R,19R)-14-acetyl-19-ethyl-5-methoxycarbonyl-9,13,18,23,23,25-hexamethyl-4-oxo-1,24,26,27-tetrazaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2(6),3(25),7(27),10,12,14,16,20(26),21-nonaen-8-yl]propanoic acid

3-[(8S,9S,18R,19R)-14-acetyl-19-ethyl-5-methoxycarbonyl-9,13,18,23,23,25-hexamethyl-4-oxo-1,24,26,27-tetrazaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2(6),3(25),7(27),10,12,14,16,20(26),21-nonaen-8-yl]propanoic acid (PubChem CID 129154571) has the molecular formula C38H42N4O6 and a molecular weight of 650.78 g/mol. Its IUPAC name is 3-[(8S,9S,18R,19R)-14-acetyl-19-ethyl-5-methoxycarbonyl-9,13,18,23,23,25-hexamethyl-4-oxo-1,24,26,27-tetrazaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2(6),3(25),7(27),10,12,14,16,20(26),21-nonaen-8-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(8S,9S,18R,19R)-14-acetyl-19-ethyl-5-methoxycarbonyl-9,13,18,23,23,25-hexamethyl-4-oxo-1,24,26,27-tetrazaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2(6),3(25),7(27),10,12,14,16,20(26),21-nonaen-8-yl]propanoic acid
• PubChem CID: 129154571
• Molecular Formula: C38H42N4O6
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.31
• IUPAC Name: 3-[(8S,9S,18R,19R)-14-acetyl-19-ethyl-5-methoxycarbonyl-9,13,18,23,23,25-hexamethyl-4-oxo-1,24,26,27-tetrazaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2(6),3(25),7(27),10,12,14,16,20(26),21-nonaen-8-yl]propanoic acid
• SMILES: CC[C@H]1C2=N/C(=C\c3c(C(C)=O)c(C)c4n3C(C)(C)n3c5c(c(C)/c3=C/2)C(=O)C(C(=O)OC)C=5C2=N/C(=C\4)[C@@H](C)[C@@H]2CCC(=O)O)[C@@H]1C
• InChI: InChI=1S/C38H42N4O6/c1-10-21-16(2)23-14-28-30(20(6)43)18(4)26-13-24-17(3)22(11-12-29(44)45)34(40-24)32-33(37(47)48-9)36(46)31-19(5)27(15-25(21)39-23)42(35(31)32)38(7,8)41(26)28/h13-17,21-22,33H,10-12H2,1-9H3,(H,44,45)/b23-14-,24-13-,25-15-,26-13-,27-15-,28-14-,34-32-/t16-,17+,21-,22+,33?/m1/s1
• InChIKey: ZPENBAHNHSELJH-OKPXKPEPSA-N
• XLogP: 4.66
• TPSA: 132.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(8S,9S,18R,19R)-14-acetyl-19-ethyl-5-methoxycarbonyl-9,13,18,23,23,25-hexamethyl-4-oxo-1,24,26,27-tetrazaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2(6),3(25),7(27),10,12,14,16,20(26),21-nonaen-8-yl]propanoic acid?

The IUPAC name of 3-[(8S,9S,18R,19R)-14-acetyl-19-ethyl-5-methoxycarbonyl-9,13,18,23,23,25-hexamethyl-4-oxo-1,24,26,27-tetrazaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2(6),3(25),7(27),10,12,14,16,20(26),21-nonaen-8-yl]propanoic acid (CID 129154571) is 3-[(8S,9S,18R,19R)-14-acetyl-19-ethyl-5-methoxycarbonyl-9,13,18,23,23,25-hexamethyl-4-oxo-1,24,26,27-tetrazaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2(6),3(25),7(27),10,12,14,16,20(26),21-nonaen-8-yl]propanoic acid.

What is the SMILES notation for 3-[(8S,9S,18R,19R)-14-acetyl-19-ethyl-5-methoxycarbonyl-9,13,18,23,23,25-hexamethyl-4-oxo-1,24,26,27-tetrazaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2(6),3(25),7(27),10,12,14,16,20(26),21-nonaen-8-yl]propanoic acid?

The canonical SMILES for 3-[(8S,9S,18R,19R)-14-acetyl-19-ethyl-5-methoxycarbonyl-9,13,18,23,23,25-hexamethyl-4-oxo-1,24,26,27-tetrazaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2(6),3(25),7(27),10,12,14,16,20(26),21-nonaen-8-yl]propanoic acid is CC[C@H]1C2=N/C(=C\c3c(C(C)=O)c(C)c4n3C(C)(C)n3c5c(c(C)/c3=C/2)C(=O)C(C(=O)OC)C=5C2=N/C(=C\4)[C@@H](C)[C@@H]2CCC(=O)O)[C@@H]1C.

What is the InChIKey of 3-[(8S,9S,18R,19R)-14-acetyl-19-ethyl-5-methoxycarbonyl-9,13,18,23,23,25-hexamethyl-4-oxo-1,24,26,27-tetrazaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2(6),3(25),7(27),10,12,14,16,20(26),21-nonaen-8-yl]propanoic acid?

The InChIKey is ZPENBAHNHSELJH-OKPXKPEPSA-N. The full InChI is InChI=1S/C38H42N4O6/c1-10-21-16(2)23-14-28-30(20(6)43)18(4)26-13-24-17(3)22(11-12-29(44)45)34(40-24)32-33(37(47)48-9)36(46)31-19(5)27(15-25(21)39-23)42(35(31)32)38(7,8)41(26)28/h13-17,21-22,33H,10-12H2,1-9H3,(H,44,45)/b23-14-,24-13-,25-15-,26-13-,27-15-,28-14-,34-32-/t16-,17+,21-,22+,33?/m1/s1.

What are the key properties of 3-[(8S,9S,18R,19R)-14-acetyl-19-ethyl-5-methoxycarbonyl-9,13,18,23,23,25-hexamethyl-4-oxo-1,24,26,27-tetrazaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2(6),3(25),7(27),10,12,14,16,20(26),21-nonaen-8-yl]propanoic acid?

3-[(8S,9S,18R,19R)-14-acetyl-19-ethyl-5-methoxycarbonyl-9,13,18,23,23,25-hexamethyl-4-oxo-1,24,26,27-tetrazaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2(6),3(25),7(27),10,12,14,16,20(26),21-nonaen-8-yl]propanoic acid has a molecular weight of 650.78 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8S,9S,18R,19R)-14-acetyl-19-ethyl-5-methoxycarbonyl-9,13,18,23,23,25-hexamethyl-4-oxo-1,24,26,27-tetrazaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2(6),3(25),7(27),10,12,14,16,20(26),21-nonaen-8-yl]propanoic acid is sourced from PubChem (CID 129154571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).