N-[5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-4,5-dihydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)-2-(2-oxo-1,3-diazinan-1-yl)oxirane-2-carboxamide

C39H49N3O30 — CID 90795662

About N-[5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-4,5-dihydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)-2-(2-oxo-1,3-diazinan-1-yl)oxirane-2-carboxamide

N-[5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-4,5-dihydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)-2-(2-oxo-1,3-diazinan-1-yl)oxirane-2-carboxamide (PubChem CID 90795662) has the molecular formula C39H49N3O30 and a molecular weight of 1039.81 g/mol. Its IUPAC name is N-[5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-4,5-dihydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)-2-(2-oxo-1,3-diazinan-1-yl)oxirane-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-4,5-dihydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)-2-(2-oxo-1,3-diazinan-1-yl)oxirane-2-carboxamide
• PubChem CID: 90795662
• Molecular Formula: C39H49N3O30
• Molecular Weight: 1039.81 g/mol
• Exact Mass: 1039.24
• IUPAC Name: N-[5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-4,5-dihydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)-2-(2-oxo-1,3-diazinan-1-yl)oxirane-2-carboxamide
• SMILES: O=C(COc1c(C(O)(O)O)c(O)c(O)c(O)c1C(O)(O)O)CC(O)(C(O)CC(Cc1ccccc1)NC(=O)C1(N2CCCNC2=O)OC1OC(C(O)(O)O)C(O)(O)O)C(O)(O)c1c(O)c(O)c(O)c(O)c1O
• InChI: InChI=1S/C39H49N3O30/c43-15(12-70-28-18(36(58,59)60)22(47)24(49)23(48)19(28)37(61,62)63)11-33(55,35(56,57)17-20(45)25(50)27(52)26(51)21(17)46)16(44)10-14(9-13-5-2-1-3-6-13)41-30(53)34(42-8-4-7-40-32(42)54)31(72-34)71-29(38(64,65)66)39(67,68)69/h1-3,5-6,14,16,29,31,44-52,55-69H,4,7-12H2,(H,40,54)(H,41,53)
• InChIKey: FZMPKIZIBKKGPE-UHFFFAOYSA-N
• XLogP: -8.99
• TPSA: 595.02 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.81
LogP ≤ 5	-8.99
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-4,5-dihydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)-2-(2-oxo-1,3-diazinan-1-yl)oxirane-2-carboxamide?

The IUPAC name of N-[5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-4,5-dihydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)-2-(2-oxo-1,3-diazinan-1-yl)oxirane-2-carboxamide (CID 90795662) is N-[5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-4,5-dihydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)-2-(2-oxo-1,3-diazinan-1-yl)oxirane-2-carboxamide.

What is the SMILES notation for N-[5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-4,5-dihydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)-2-(2-oxo-1,3-diazinan-1-yl)oxirane-2-carboxamide?

The canonical SMILES for N-[5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-4,5-dihydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)-2-(2-oxo-1,3-diazinan-1-yl)oxirane-2-carboxamide is O=C(COc1c(C(O)(O)O)c(O)c(O)c(O)c1C(O)(O)O)CC(O)(C(O)CC(Cc1ccccc1)NC(=O)C1(N2CCCNC2=O)OC1OC(C(O)(O)O)C(O)(O)O)C(O)(O)c1c(O)c(O)c(O)c(O)c1O.

What is the InChIKey of N-[5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-4,5-dihydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)-2-(2-oxo-1,3-diazinan-1-yl)oxirane-2-carboxamide?

The InChIKey is FZMPKIZIBKKGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N3O30/c43-15(12-70-28-18(36(58,59)60)22(47)24(49)23(48)19(28)37(61,62)63)11-33(55,35(56,57)17-20(45)25(50)27(52)26(51)21(17)46)16(44)10-14(9-13-5-2-1-3-6-13)41-30(53)34(42-8-4-7-40-32(42)54)31(72-34)71-29(38(64,65)66)39(67,68)69/h1-3,5-6,14,16,29,31,44-52,55-69H,4,7-12H2,(H,40,54)(H,41,53).

What are the key properties of N-[5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-4,5-dihydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)-2-(2-oxo-1,3-diazinan-1-yl)oxirane-2-carboxamide?

N-[5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-4,5-dihydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)-2-(2-oxo-1,3-diazinan-1-yl)oxirane-2-carboxamide has a molecular weight of 1039.81 g/mol, XLogP of -8.99, 21 rotatable bonds, 26 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-4,5-dihydroxy-7-oxo-1-phenyl-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octan-2-yl]-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)-2-(2-oxo-1,3-diazinan-1-yl)oxirane-2-carboxamide is sourced from PubChem (CID 90795662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).