1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine

C46H56N8O13 — CID 163155567

IUPAC1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(\N)NCc1c(CC(CCCO)C2=CNC(N)C=C2)cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)(CC(CN4C(=O)C=CC4=O)C4=CCNC(N)=C4)C(O)C3O)cc(OC)cc1C2=O
InChIInChI=1S/C46H56N8O13/c1-50-45(49)53-19-30-25(12-22(4-3-11-55)24-5-6-33(47)52-18-24)13-28-38(40(30)60)41(61)37-29(39(28)59)15-27(65-2)16-31(37)66-44-42(62)43(63)46(64,32(21-56)67-44)17-26(23-9-10-51-34(48)14-23)20-54-35(57)7-8-36(54)58/h5-9,13-16,18,22,26,32-33,42-44,51-52,55-56,60,62-64H,3-4,10-12,17,19-21,47-48H2,1-2H3,(H3,49,50,53)
InChIKeyOZDQNUNNPZDXNP-UHFFFAOYSA-N
MW929.00 g/mol
LogP-1.72
Rot. Bonds17

About 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine

1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine (PubChem CID 163155567) has the molecular formula C46H56N8O13 and a molecular weight of 929.00 g/mol. Its IUPAC name is 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
PubChem CID163155567
Molecular FormulaC46H56N8O13
Molecular Weight929.00 g/mol
Exact Mass928.40
IUPAC Name1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(\N)NCc1c(CC(CCCO)C2=CNC(N)C=C2)cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)(CC(CN4C(=O)C=CC4=O)C4=CCNC(N)=C4)C(O)C3O)cc(OC)cc1C2=O
InChIInChI=1S/C46H56N8O13/c1-50-45(49)53-19-30-25(12-22(4-3-11-55)24-5-6-33(47)52-18-24)13-28-38(40(30)60)41(61)37-29(39(28)59)15-27(65-2)16-31(37)66-44-42(62)43(63)46(64,32(21-56)67-44)17-26(23-9-10-51-34(48)14-23)20-54-35(57)7-8-36(54)58/h5-9,13-16,18,22,26,32-33,42-44,51-52,55-56,60,62-64H,3-4,10-12,17,19-21,47-48H2,1-2H3,(H3,49,50,53)
InChIKeyOZDQNUNNPZDXNP-UHFFFAOYSA-N
XLogP-1.72
TPSA347.10 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.00
LogP ≤ 5-1.72
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine with MolForge

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Related Compounds

1-[[8-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-9,10-dioxo-3-(2-phenylethyl)anthracen-2-yl]methyl]-2-methylguanidine
CID 163173871
1-[[8-[(2S,3R,4R,5S,6R)-5-[(2S)-2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-3-(4-hydroxybutyl)-5-(hydroxymethyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
CID 163123566
1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
CID 163177407
1-[1-[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]-3-hydroxypropyl]-2-methylguanidine
CID 163144752
1-[[8-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
CID 163161320
1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)ethyl]-5-ethyl-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
CID 163122168
1-[10-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
CID 163170344
1-[(1R,4S)-10-[(2S,3R,4R,5S,6R)-5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-12-hydroxy-8-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]-2-methylguanidine
CID 163170345
1-[[8-[5-[2-(2-amino-4-pyridinyl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-ethyl-1-hydroxy-3-(4-hydroxybutyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
CID 162812092
1-[[3-[[1-(2-amino-1,2-dihydropyridin-5-yl)cyclopentyl]methyl]-1-hydroxy-6-methoxy-9,10-dioxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-2-yl]methyl]-2-methylguanidine
CID 163133398
3-[(2S)-2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163165660
1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)ethyl]-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine
CID 163169663

Frequently Asked Questions

What is the IUPAC name of 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine (CID 163155567) is 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine is C/N=C(\N)NCc1c(CC(CCCO)C2=CNC(N)C=C2)cc2c(c1O)C(=O)c1c(OC3OC(CO)C(O)(CC(CN4C(=O)C=CC4=O)C4=CCNC(N)=C4)C(O)C3O)cc(OC)cc1C2=O.
What is the InChIKey of 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine?
The InChIKey is OZDQNUNNPZDXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N8O13/c1-50-45(49)53-19-30-25(12-22(4-3-11-55)24-5-6-33(47)52-18-24)13-28-38(40(30)60)41(61)37-29(39(28)59)15-27(65-2)16-31(37)66-44-42(62)43(63)46(64,32(21-56)67-44)17-26(23-9-10-51-34(48)14-23)20-54-35(57)7-8-36(54)58/h5-9,13-16,18,22,26,32-33,42-44,51-52,55-56,60,62-64H,3-4,10-12,17,19-21,47-48H2,1-2H3,(H3,49,50,53).
What are the key properties of 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine?
1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine has a molecular weight of 929.00 g/mol, XLogP of -1.72, 17 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-[5-[2-(6-amino-1,2-dihydropyridin-4-yl)-3-(2,5-dioxopyrrol-1-yl)propyl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[2-(2-amino-1,2-dihydropyridin-5-yl)-5-hydroxypentyl]-1-hydroxy-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 163155567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).