(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,12,15,30,33-hexaoxo-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide

C45H54N12O17 — CID 134313556

About (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,12,15,30,33-hexaoxo-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide

(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,12,15,30,33-hexaoxo-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide (PubChem CID 134313556) has the molecular formula C45H54N12O17 and a molecular weight of 1034.99 g/mol. Its IUPAC name is (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,12,15,30,33-hexaoxo-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide.

Molecular Properties

• Compound Name: (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,12,15,30,33-hexaoxo-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide
• PubChem CID: 134313556
• Molecular Formula: C45H54N12O17
• Molecular Weight: 1034.99 g/mol
• Exact Mass: 1034.37
• IUPAC Name: (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,12,15,30,33-hexaoxo-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide
• SMILES: NCCOCCNC(=O)C1CCCN(C(=O)c2cccc(=O)n2O)CCCNC(=O)c2ccc(c(=O)n2O)C(=O)N[C@@H]2COC[C@@H]2NC(=O)c2ccc(n(O)c2=O)C(=O)NCCCN1C(=O)c1cccc(=O)n1O
• InChI: InChI=1S/C45H54N12O17/c46-15-22-73-23-18-49-39(62)30-8-3-19-52(44(67)33-6-1-9-35(58)54(33)69)20-4-16-47-40(63)31-13-11-26(42(65)56(31)71)37(60)50-28-24-74-25-29(28)51-38(61)27-12-14-32(57(72)43(27)66)41(64)48-17-5-21-53(30)45(68)34-7-2-10-36(59)55(34)70/h1-2,6-7,9-14,28-30,69-72H,3-5,8,15-25,46H2,(H,47,63)(H,48,64)(H,49,62)(H,50,60)(H,51,61)/t28-,29+,30?/m1/s1
• InChIKey: PYVKRQICQMSXBX-RAVAVGQKSA-N
• XLogP: -4.01
• TPSA: 399.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.99
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,12,15,30,33-hexaoxo-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide?

The IUPAC name of (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,12,15,30,33-hexaoxo-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide (CID 134313556) is (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,12,15,30,33-hexaoxo-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide.

What is the SMILES notation for (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,12,15,30,33-hexaoxo-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide?

The canonical SMILES for (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,12,15,30,33-hexaoxo-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide is NCCOCCNC(=O)C1CCCN(C(=O)c2cccc(=O)n2O)CCCNC(=O)c2ccc(c(=O)n2O)C(=O)N[C@@H]2COC[C@@H]2NC(=O)c2ccc(n(O)c2=O)C(=O)NCCCN1C(=O)c1cccc(=O)n1O.

What is the InChIKey of (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,12,15,30,33-hexaoxo-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide?

The InChIKey is PYVKRQICQMSXBX-RAVAVGQKSA-N. The full InChI is InChI=1S/C45H54N12O17/c46-15-22-73-23-18-49-39(62)30-8-3-19-52(44(67)33-6-1-9-35(58)54(33)69)20-4-16-47-40(63)31-13-11-26(42(65)56(31)71)37(60)50-28-24-74-25-29(28)51-38(61)27-12-14-32(57(72)43(27)66)41(64)48-17-5-21-53(30)45(68)34-7-2-10-36(59)55(34)70/h1-2,6-7,9-14,28-30,69-72H,3-5,8,15-25,46H2,(H,47,63)(H,48,64)(H,49,62)(H,50,60)(H,51,61)/t28-,29+,30?/m1/s1.

What are the key properties of (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,12,15,30,33-hexaoxo-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide?

(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,12,15,30,33-hexaoxo-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide has a molecular weight of 1034.99 g/mol, XLogP of -4.01, 8 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,12,15,30,33-hexaoxo-6-oxa-3,9,13,16,20,25,29,32-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-21-carboxamide is sourced from PubChem (CID 134313556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).