N-[8-[3-[4-[5-benzyl-2-[[2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)oxirane-2-carbonyl]amino]-1,1,4-trihydroxy-7-oxo-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octyl]-2,3,5,6-tetrahydroxyphenoxy]-2,6-dimethylphenoxy]-5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-1,1,4,5-tetrahydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)octan-2-yl]-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)-2-(2-oxo-1,3-diazinan-1-yl)oxirane-2-carboxamide

C78H96N6O63 — CID 91528450

About N-[8-[3-[4-[5-benzyl-2-[[2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)oxirane-2-carbonyl]amino]-1,1,4-trihydroxy-7-oxo-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octyl]-2,3,5,6-tetrahydroxyphenoxy]-2,6-dimethylphenoxy]-5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-1,1,4,5-tetrahydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)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-[8-[3-[4-[5-benzyl-2-[[2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)oxirane-2-carbonyl]amino]-1,1,4-trihydroxy-7-oxo-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octyl]-2,3,5,6-tetrahydroxyphenoxy]-2,6-dimethylphenoxy]-5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-1,1,4,5-tetrahydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)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 91528450) has the molecular formula C78H96N6O63 and a molecular weight of 2125.61 g/mol. Its IUPAC name is N-[8-[3-[4-[5-benzyl-2-[[2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)oxirane-2-carbonyl]amino]-1,1,4-trihydroxy-7-oxo-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octyl]-2,3,5,6-tetrahydroxyphenoxy]-2,6-dimethylphenoxy]-5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-1,1,4,5-tetrahydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)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-[8-[3-[4-[5-benzyl-2-[[2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)oxirane-2-carbonyl]amino]-1,1,4-trihydroxy-7-oxo-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octyl]-2,3,5,6-tetrahydroxyphenoxy]-2,6-dimethylphenoxy]-5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-1,1,4,5-tetrahydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)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: 91528450
• Molecular Formula: C78H96N6O63
• Molecular Weight: 2125.61 g/mol
• Exact Mass: 2124.45
• IUPAC Name: N-[8-[3-[4-[5-benzyl-2-[[2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)oxirane-2-carbonyl]amino]-1,1,4-trihydroxy-7-oxo-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octyl]-2,3,5,6-tetrahydroxyphenoxy]-2,6-dimethylphenoxy]-5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-1,1,4,5-tetrahydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)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: Cc1ccc(Oc2c(O)c(O)c(C(O)(O)C(CC(O)C(CC(=O)COc3c(C(O)(O)O)c(O)c(O)c(O)c3C(O)(O)O)Cc3ccccc3)NC(=O)C3(N4C(=O)NC(O)(O)C(O)(O)C4(O)O)OC3OC(C(O)(O)O)C(O)(O)O)c(O)c2O)c(C)c1OCC(=O)CC(O)(C(O)CC(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)C(O)(O)c1c(O)c(O)c(O)c(O)c1O
• InChI: InChI=1S/C78H96N6O63/c1-20-9-10-27(21(2)53(20)141-19-25(86)17-64(110,69(115,116)33-40(93)47(100)50(103)48(101)41(33)94)30(88)16-29(68(113,114)31-36(89)45(98)49(102)46(99)37(31)90)81-58(106)65(83-12-6-11-79-62(83)108)60(146-65)144-56(72(123,124)125)73(126,127)128)143-55-51(104)38(91)32(39(92)52(55)105)67(111,112)28(80-59(107)66(61(147-66)145-57(74(129,130)131)75(132,133)134)84-63(109)82-77(137,138)76(135,136)78(84,139)140)15-26(87)23(13-22-7-4-3-5-8-22)14-24(85)18-142-54-34(70(117,118)119)42(95)44(97)43(96)35(54)71(120,121)122/h3-5,7-10,23,26,28-30,56-57,60-61,87-105,110-140H,6,11-19H2,1-2H3,(H,79,108)(H,80,107)(H,81,106)(H,82,109)
• InChIKey: SAWRAGBTGOPQNM-UHFFFAOYSA-N
• XLogP: -18.69
• TPSA: 1239.73 Ų
• H-Bond Donors: 54
• H-Bond Acceptors: 63
• Rotatable Bonds: 42
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2125.61
LogP ≤ 5	-18.69
H-Bond Donors ≤ 5	54
H-Bond Acceptors ≤ 10	63

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-[8-[3-[4-[5-benzyl-2-[[2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)oxirane-2-carbonyl]amino]-1,1,4-trihydroxy-7-oxo-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octyl]-2,3,5,6-tetrahydroxyphenoxy]-2,6-dimethylphenoxy]-5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-1,1,4,5-tetrahydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)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-[8-[3-[4-[5-benzyl-2-[[2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)oxirane-2-carbonyl]amino]-1,1,4-trihydroxy-7-oxo-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octyl]-2,3,5,6-tetrahydroxyphenoxy]-2,6-dimethylphenoxy]-5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-1,1,4,5-tetrahydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)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 91528450) is N-[8-[3-[4-[5-benzyl-2-[[2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)oxirane-2-carbonyl]amino]-1,1,4-trihydroxy-7-oxo-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octyl]-2,3,5,6-tetrahydroxyphenoxy]-2,6-dimethylphenoxy]-5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-1,1,4,5-tetrahydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)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-[8-[3-[4-[5-benzyl-2-[[2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)oxirane-2-carbonyl]amino]-1,1,4-trihydroxy-7-oxo-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octyl]-2,3,5,6-tetrahydroxyphenoxy]-2,6-dimethylphenoxy]-5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-1,1,4,5-tetrahydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)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-[8-[3-[4-[5-benzyl-2-[[2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)oxirane-2-carbonyl]amino]-1,1,4-trihydroxy-7-oxo-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octyl]-2,3,5,6-tetrahydroxyphenoxy]-2,6-dimethylphenoxy]-5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-1,1,4,5-tetrahydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)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 Cc1ccc(Oc2c(O)c(O)c(C(O)(O)C(CC(O)C(CC(=O)COc3c(C(O)(O)O)c(O)c(O)c(O)c3C(O)(O)O)Cc3ccccc3)NC(=O)C3(N4C(=O)NC(O)(O)C(O)(O)C4(O)O)OC3OC(C(O)(O)O)C(O)(O)O)c(O)c2O)c(C)c1OCC(=O)CC(O)(C(O)CC(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)C(O)(O)c1c(O)c(O)c(O)c(O)c1O.

What is the InChIKey of N-[8-[3-[4-[5-benzyl-2-[[2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)oxirane-2-carbonyl]amino]-1,1,4-trihydroxy-7-oxo-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octyl]-2,3,5,6-tetrahydroxyphenoxy]-2,6-dimethylphenoxy]-5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-1,1,4,5-tetrahydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)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 SAWRAGBTGOPQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H96N6O63/c1-20-9-10-27(21(2)53(20)141-19-25(86)17-64(110,69(115,116)33-40(93)47(100)50(103)48(101)41(33)94)30(88)16-29(68(113,114)31-36(89)45(98)49(102)46(99)37(31)90)81-58(106)65(83-12-6-11-79-62(83)108)60(146-65)144-56(72(123,124)125)73(126,127)128)143-55-51(104)38(91)32(39(92)52(55)105)67(111,112)28(80-59(107)66(61(147-66)145-57(74(129,130)131)75(132,133)134)84-63(109)82-77(137,138)76(135,136)78(84,139)140)15-26(87)23(13-22-7-4-3-5-8-22)14-24(85)18-142-54-34(70(117,118)119)42(95)44(97)43(96)35(54)71(120,121)122/h3-5,7-10,23,26,28-30,56-57,60-61,87-105,110-140H,6,11-19H2,1-2H3,(H,79,108)(H,80,107)(H,81,106)(H,82,109).

What are the key properties of N-[8-[3-[4-[5-benzyl-2-[[2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)oxirane-2-carbonyl]amino]-1,1,4-trihydroxy-7-oxo-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octyl]-2,3,5,6-tetrahydroxyphenoxy]-2,6-dimethylphenoxy]-5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-1,1,4,5-tetrahydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)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-[8-[3-[4-[5-benzyl-2-[[2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)oxirane-2-carbonyl]amino]-1,1,4-trihydroxy-7-oxo-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octyl]-2,3,5,6-tetrahydroxyphenoxy]-2,6-dimethylphenoxy]-5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-1,1,4,5-tetrahydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)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 2125.61 g/mol, XLogP of -18.69, 42 rotatable bonds, 54 hydrogen bond donors, and 63 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[3-[4-[5-benzyl-2-[[2-(4,4,5,5,6,6-hexahydroxy-2-oxo-1,3-diazinan-1-yl)-3-(1,1,1,3,3,3-hexahydroxypropan-2-yloxy)oxirane-2-carbonyl]amino]-1,1,4-trihydroxy-7-oxo-8-[3,4,5-trihydroxy-2,6-bis(trihydroxymethyl)phenoxy]octyl]-2,3,5,6-tetrahydroxyphenoxy]-2,6-dimethylphenoxy]-5-[dihydroxy-(2,3,4,5,6-pentahydroxyphenyl)methyl]-1,1,4,5-tetrahydroxy-7-oxo-1-(2,3,4,5,6-pentahydroxyphenyl)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 91528450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).