(4S,8R)-20,25-bis(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-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

C49H58N12O19 — CID 134313644

About (4S,8R)-20,25-bis(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-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)-20,25-bis(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-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 134313644) has the molecular formula C49H58N12O19 and a molecular weight of 1119.07 g/mol. Its IUPAC name is (4S,8R)-20,25-bis(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-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)-20,25-bis(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-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: 134313644
• Molecular Formula: C49H58N12O19
• Molecular Weight: 1119.07 g/mol
• Exact Mass: 1118.39
• IUPAC Name: (4S,8R)-20,25-bis(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-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: CC(=O)c1ccc(C(=O)N2CCCNC(=O)c3ccc(c(=O)n3O)C(=O)N[C@@H]3COC[C@@H]3NC(=O)c3ccc(n(O)c3=O)C(=O)NCCCN(C(=O)c3ccc(C(C)=O)n(O)c3=O)C(C(=O)NCCOCCN)CCC2)c(=O)n1O
• InChI: InChI=1S/C49H58N12O19/c1-26(62)34-11-9-30(48(73)58(34)75)44(69)56-19-3-6-36(41(66)53-18-23-79-22-15-50)57(45(70)31-10-12-35(27(2)63)59(76)49(31)74)21-5-17-52-43(68)38-14-8-29(47(72)61(38)78)40(65)55-33-25-80-24-32(33)54-39(64)28-7-13-37(60(77)46(28)71)42(67)51-16-4-20-56/h7-14,32-33,36,75-78H,3-6,15-25,50H2,1-2H3,(H,51,67)(H,52,68)(H,53,66)(H,54,64)(H,55,65)/t32-,33+,36?/m1/s1
• InChIKey: VOFNAVXZSCEQMJ-BBZLWSGTSA-N
• XLogP: -3.61
• TPSA: 433.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.07
LogP ≤ 5	-3.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

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)-20,25-bis(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-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)-20,25-bis(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-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 134313644) is (4S,8R)-20,25-bis(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-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)-20,25-bis(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-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)-20,25-bis(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-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 CC(=O)c1ccc(C(=O)N2CCCNC(=O)c3ccc(c(=O)n3O)C(=O)N[C@@H]3COC[C@@H]3NC(=O)c3ccc(n(O)c3=O)C(=O)NCCCN(C(=O)c3ccc(C(C)=O)n(O)c3=O)C(C(=O)NCCOCCN)CCC2)c(=O)n1O.

What is the InChIKey of (4S,8R)-20,25-bis(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-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 VOFNAVXZSCEQMJ-BBZLWSGTSA-N. The full InChI is InChI=1S/C49H58N12O19/c1-26(62)34-11-9-30(48(73)58(34)75)44(69)56-19-3-6-36(41(66)53-18-23-79-22-15-50)57(45(70)31-10-12-35(27(2)63)59(76)49(31)74)21-5-17-52-43(68)38-14-8-29(47(72)61(38)78)40(65)55-33-25-80-24-32(33)54-39(64)28-7-13-37(60(77)46(28)71)42(67)51-16-4-20-56/h7-14,32-33,36,75-78H,3-6,15-25,50H2,1-2H3,(H,51,67)(H,52,68)(H,53,66)(H,54,64)(H,55,65)/t32-,33+,36?/m1/s1.

What are the key properties of (4S,8R)-20,25-bis(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-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)-20,25-bis(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-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 1119.07 g/mol, XLogP of -3.61, 10 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8R)-20,25-bis(6-acetyl-1-hydroxy-2-oxopyridine-3-carbonyl)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-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 134313644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).