(4S,8R)-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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-2,10,13,15,30,32-hexone

C40H44N10O15 — CID 135209117

IUPAC(4S,8R)-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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-2,10,13,15,30,32-hexone
SMILESO=C1NCCCN(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)c2ccc1c(=O)n2O
InChIInChI=1S/C40H44N10O15/c51-31-9-3-7-29(47(31)61)39(59)45-17-1-2-18-46(40(60)30-8-4-10-32(52)48(30)62)20-6-16-42-34(54)24-12-14-28(50(64)38(24)58)36(56)44-26-22-65-21-25(26)43-35(55)27-13-11-23(37(57)49(27)63)33(53)41-15-5-19-45/h3-4,7-14,25-26,61-64H,1-2,5-6,15-22H2,(H,41,53)(H,42,54)(H,43,55)(H,44,56)/t25-,26+
InChIKeyYXOHZLABWAUQOI-WMPKNSHKSA-N
MW904.85 g/mol
LogP-2.47
Rot. Bonds2

About (4S,8R)-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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-2,10,13,15,30,32-hexone

(4S,8R)-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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-2,10,13,15,30,32-hexone (PubChem CID 135209117) has the molecular formula C40H44N10O15 and a molecular weight of 904.85 g/mol. Its IUPAC name is (4S,8R)-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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-2,10,13,15,30,32-hexone.

Molecular Properties

Compound Name(4S,8R)-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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-2,10,13,15,30,32-hexone
PubChem CID135209117
Molecular FormulaC40H44N10O15
Molecular Weight904.85 g/mol
Exact Mass904.30
IUPAC Name(4S,8R)-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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-2,10,13,15,30,32-hexone
SMILESO=C1NCCCN(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)c2ccc1c(=O)n2O
InChIInChI=1S/C40H44N10O15/c51-31-9-3-7-29(47(31)61)39(59)45-17-1-2-18-46(40(60)30-8-4-10-32(52)48(30)62)20-6-16-42-34(54)24-12-14-28(50(64)38(24)58)36(56)44-26-22-65-21-25(26)43-35(55)27-13-11-23(37(57)49(27)63)33(53)41-15-5-19-45/h3-4,7-14,25-26,61-64H,1-2,5-6,15-22H2,(H,41,53)(H,42,54)(H,43,55)(H,44,56)/t25-,26+
InChIKeyYXOHZLABWAUQOI-WMPKNSHKSA-N
XLogP-2.47
TPSA335.17 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.85
LogP ≤ 5-2.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (4S,8R)-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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-2,10,13,15,30,32-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8R)-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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-2,10,13,15,30,32-hexone?
The IUPAC name of (4S,8R)-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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-2,10,13,15,30,32-hexone (CID 135209117) is (4S,8R)-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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-2,10,13,15,30,32-hexone.
What is the SMILES notation for (4S,8R)-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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-2,10,13,15,30,32-hexone?
The canonical SMILES for (4S,8R)-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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-2,10,13,15,30,32-hexone is O=C1NCCCN(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)c2ccc1c(=O)n2O.
What is the InChIKey of (4S,8R)-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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-2,10,13,15,30,32-hexone?
The InChIKey is YXOHZLABWAUQOI-WMPKNSHKSA-N. The full InChI is InChI=1S/C40H44N10O15/c51-31-9-3-7-29(47(31)61)39(59)45-17-1-2-18-46(40(60)30-8-4-10-32(52)48(30)62)20-6-16-42-34(54)24-12-14-28(50(64)38(24)58)36(56)44-26-22-65-21-25(26)43-35(55)27-13-11-23(37(57)49(27)63)33(53)41-15-5-19-45/h3-4,7-14,25-26,61-64H,1-2,5-6,15-22H2,(H,41,53)(H,42,54)(H,43,55)(H,44,56)/t25-,26+.
What are the key properties of (4S,8R)-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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-2,10,13,15,30,32-hexone?
(4S,8R)-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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-2,10,13,15,30,32-hexone has a molecular weight of 904.85 g/mol, XLogP of -2.47, 2 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R)-12,33-dihydroxy-20,25-bis(1-hydroxy-6-oxopyridine-2-carbonyl)-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-2,10,13,15,30,32-hexone is sourced from PubChem (CID 135209117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).