(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-17-carboxamide

C45H54N12O17 — CID 135209153

IUPAC(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-17-carboxamide
SMILESNCCOCCNC(=O)C1CCN(C(=O)c2cccc(=O)n2O)CCCCN(C(=O)c2cccc(=O)n2O)CCCNC(=O)c2ccc(n(O)c2=O)C(=O)N[C@@H]2COC[C@@H]2NC(=O)c2ccc(c(=O)n2O)C(=O)N1
InChIInChI=1S/C45H54N12O17/c46-15-22-73-23-17-48-39(62)28-14-21-53(45(68)34-7-4-9-36(59)55(34)70)19-2-1-18-52(44(67)33-6-3-8-35(58)54(33)69)20-5-16-47-37(60)26-10-12-31(56(71)42(26)65)40(63)50-29-24-74-25-30(29)51-41(64)32-13-11-27(38(61)49-28)43(66)57(32)72/h3-4,6-13,28-30,69-72H,1-2,5,14-25,46H2,(H,47,60)(H,48,62)(H,49,61)(H,50,63)(H,51,64)/t28?,29-,30+/m1/s1
InChIKeySVWHUDMQNAHUIW-ZECMKTFBSA-N
MW1034.99 g/mol
LogP-4.01
Rot. Bonds8

About (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-17-carboxamide

(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-17-carboxamide (PubChem CID 135209153) 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]-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-17-carboxamide.

Molecular Properties

Compound Name(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-17-carboxamide
PubChem CID135209153
Molecular FormulaC45H54N12O17
Molecular Weight1034.99 g/mol
Exact Mass1034.37
IUPAC Name(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-17-carboxamide
SMILESNCCOCCNC(=O)C1CCN(C(=O)c2cccc(=O)n2O)CCCCN(C(=O)c2cccc(=O)n2O)CCCNC(=O)c2ccc(n(O)c2=O)C(=O)N[C@@H]2COC[C@@H]2NC(=O)c2ccc(c(=O)n2O)C(=O)N1
InChIInChI=1S/C45H54N12O17/c46-15-22-73-23-17-48-39(62)28-14-21-53(45(68)34-7-4-9-36(59)55(34)70)19-2-1-18-52(44(67)33-6-3-8-35(58)54(33)69)20-5-16-47-37(60)26-10-12-31(56(71)42(26)65)40(63)50-29-24-74-25-30(29)51-41(64)32-13-11-27(38(61)49-28)43(66)57(32)72/h3-4,6-13,28-30,69-72H,1-2,5,14-25,46H2,(H,47,60)(H,48,62)(H,49,61)(H,50,63)(H,51,64)/t28?,29-,30+/m1/s1
InChIKeySVWHUDMQNAHUIW-ZECMKTFBSA-N
XLogP-4.01
TPSA399.52 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.99
LogP ≤ 5-4.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

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]-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-17-carboxamide?
The IUPAC name of (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-17-carboxamide (CID 135209153) is (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-17-carboxamide.
What is the SMILES notation for (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-17-carboxamide?
The canonical SMILES for (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-17-carboxamide is NCCOCCNC(=O)C1CCN(C(=O)c2cccc(=O)n2O)CCCCN(C(=O)c2cccc(=O)n2O)CCCNC(=O)c2ccc(n(O)c2=O)C(=O)N[C@@H]2COC[C@@H]2NC(=O)c2ccc(c(=O)n2O)C(=O)N1.
What is the InChIKey of (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-17-carboxamide?
The InChIKey is SVWHUDMQNAHUIW-ZECMKTFBSA-N. The full InChI is InChI=1S/C45H54N12O17/c46-15-22-73-23-17-48-39(62)28-14-21-53(45(68)34-7-4-9-36(59)55(34)70)19-2-1-18-52(44(67)33-6-3-8-35(58)54(33)69)20-5-16-47-37(60)26-10-12-31(56(71)42(26)65)40(63)50-29-24-74-25-30(29)51-41(64)32-13-11-27(38(61)49-28)43(66)57(32)72/h3-4,6-13,28-30,69-72H,1-2,5,14-25,46H2,(H,47,60)(H,48,62)(H,49,61)(H,50,63)(H,51,64)/t28?,29-,30+/m1/s1.
What are the key properties of (4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-17-carboxamide?
(4S,8R)-N-[2-(2-aminoethoxy)ethyl]-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-17-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]-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-2,10,13,15,30,32-hexaoxo-6-oxa-3,9,12,16,20,25,29,33-octazatetracyclo[29.2.2.211,14.04,8]heptatriaconta-1(34),11(37),14(36),31(35)-tetraene-17-carboxamide is sourced from PubChem (CID 135209153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).