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

C53H66N12O19 — CID 135209149

IUPAC(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-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
SMILESCC(C)C(=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(=O)C(C)C)n(O)c3=O)C(C(=O)NCCOCCN)CCC2)c(=O)n1O
InChIInChI=1S/C53H66N12O19/c1-28(2)41(66)36-13-11-32(52(77)62(36)79)48(73)60-21-5-8-38(45(70)57-20-25-83-24-17-54)61(49(74)33-12-14-37(42(67)29(3)4)63(80)53(33)78)23-7-19-56-47(72)40-16-10-31(51(76)65(40)82)44(69)59-35-27-84-26-34(35)58-43(68)30-9-15-39(64(81)50(30)75)46(71)55-18-6-22-60/h9-16,28-29,34-35,38,79-82H,5-8,17-27,54H2,1-4H3,(H,55,71)(H,56,72)(H,57,70)(H,58,68)(H,59,69)/t34-,35+,38?/m1/s1
InChIKeyTULFXHOBGKEHPK-PXWAXDAWSA-N
MW1175.18 g/mol
LogP-2.33
Rot. Bonds12

About (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-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-(2-methylpropanoyl)-2-oxopyridine-3-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 135209149) has the molecular formula C53H66N12O19 and a molecular weight of 1175.18 g/mol. Its IUPAC name is (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-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-(2-methylpropanoyl)-2-oxopyridine-3-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 CID135209149
Molecular FormulaC53H66N12O19
Molecular Weight1175.18 g/mol
Exact Mass1174.46
IUPAC Name(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-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
SMILESCC(C)C(=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(=O)C(C)C)n(O)c3=O)C(C(=O)NCCOCCN)CCC2)c(=O)n1O
InChIInChI=1S/C53H66N12O19/c1-28(2)41(66)36-13-11-32(52(77)62(36)79)48(73)60-21-5-8-38(45(70)57-20-25-83-24-17-54)61(49(74)33-12-14-37(42(67)29(3)4)63(80)53(33)78)23-7-19-56-47(72)40-16-10-31(51(76)65(40)82)44(69)59-35-27-84-26-34(35)58-43(68)30-9-15-39(64(81)50(30)75)46(71)55-18-6-22-60/h9-16,28-29,34-35,38,79-82H,5-8,17-27,54H2,1-4H3,(H,55,71)(H,56,72)(H,57,70)(H,58,68)(H,59,69)/t34-,35+,38?/m1/s1
InChIKeyTULFXHOBGKEHPK-PXWAXDAWSA-N
XLogP-2.33
TPSA433.66 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.18
LogP ≤ 5-2.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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

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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-(2-methylpropanoyl)-2-oxopyridine-3-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-(2-methylpropanoyl)-2-oxopyridine-3-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 135209149) is (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-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-(2-methylpropanoyl)-2-oxopyridine-3-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-(2-methylpropanoyl)-2-oxopyridine-3-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 CC(C)C(=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(=O)C(C)C)n(O)c3=O)C(C(=O)NCCOCCN)CCC2)c(=O)n1O.
What is the InChIKey of (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-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 TULFXHOBGKEHPK-PXWAXDAWSA-N. The full InChI is InChI=1S/C53H66N12O19/c1-28(2)41(66)36-13-11-32(52(77)62(36)79)48(73)60-21-5-8-38(45(70)57-20-25-83-24-17-54)61(49(74)33-12-14-37(42(67)29(3)4)63(80)53(33)78)23-7-19-56-47(72)40-16-10-31(51(76)65(40)82)44(69)59-35-27-84-26-34(35)58-43(68)30-9-15-39(64(81)50(30)75)46(71)55-18-6-22-60/h9-16,28-29,34-35,38,79-82H,5-8,17-27,54H2,1-4H3,(H,55,71)(H,56,72)(H,57,70)(H,58,68)(H,59,69)/t34-,35+,38?/m1/s1.
What are the key properties of (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-13,32-dihydroxy-20,25-bis[1-hydroxy-6-(2-methylpropanoyl)-2-oxopyridine-3-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-(2-methylpropanoyl)-2-oxopyridine-3-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 1175.18 g/mol, XLogP of -2.33, 12 rotatable bonds, 10 hydrogen bond donors, and 24 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-(2-methylpropanoyl)-2-oxopyridine-3-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 135209149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).