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

C44H48N6O12 — CID 163173871

IUPAC1-[[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
SMILESC/N=C(\N)NCc1c(CCc2ccccc2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CC(CN4C(=O)C=CC4=O)C4=CCNC(N)=C4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O
InChIInChI=1S/C44H48N6O12/c1-47-43(46)49-19-29-24(9-8-22-6-4-3-5-7-22)14-27-36(38(29)55)39(56)35-28(37(27)54)16-26(60-2)17-30(35)61-42-40(57)41(58)44(59,31(21-51)62-42)18-25(23-12-13-48-32(45)15-23)20-50-33(52)10-11-34(50)53/h3-7,10-12,14-17,25,31,40-42,48,51,55,57-59H,8-9,13,18-21,45H2,1-2H3,(H3,46,47,49)/t25?,31-,40-,41-,42-,44-/m1/s1
InChIKeyWLQXOGNLFNDPEZ-VVLLPJDGSA-N
MW852.90 g/mol
LogP-0.19
Rot. Bonds14

About 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

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 (PubChem CID 163173871) has the molecular formula C44H48N6O12 and a molecular weight of 852.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID163173871
Molecular FormulaC44H48N6O12
Molecular Weight852.90 g/mol
Exact Mass852.33
IUPAC Name1-[[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
SMILESC/N=C(\N)NCc1c(CCc2ccccc2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CC(CN4C(=O)C=CC4=O)C4=CCNC(N)=C4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O
InChIInChI=1S/C44H48N6O12/c1-47-43(46)49-19-29-24(9-8-22-6-4-3-5-7-22)14-27-36(38(29)55)39(56)35-28(37(27)54)16-26(60-2)17-30(35)61-42-40(57)41(58)44(59,31(21-51)62-42)18-25(23-12-13-48-32(45)15-23)20-50-33(52)10-11-34(50)53/h3-7,10-12,14-17,25,31,40-42,48,51,55,57-59H,8-9,13,18-21,45H2,1-2H3,(H3,46,47,49)/t25?,31-,40-,41-,42-,44-/m1/s1
InChIKeyWLQXOGNLFNDPEZ-VVLLPJDGSA-N
XLogP-0.19
TPSA288.82 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.90
LogP ≤ 5-0.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(\N)NCc1c(CCc2ccccc2)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CC(CN4C(=O)C=CC4=O)C4=CCNC(N)=C4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O.
What is the InChIKey of 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?
The InChIKey is WLQXOGNLFNDPEZ-VVLLPJDGSA-N. The full InChI is InChI=1S/C44H48N6O12/c1-47-43(46)49-19-29-24(9-8-22-6-4-3-5-7-22)14-27-36(38(29)55)39(56)35-28(37(27)54)16-26(60-2)17-30(35)61-42-40(57)41(58)44(59,31(21-51)62-42)18-25(23-12-13-48-32(45)15-23)20-50-33(52)10-11-34(50)53/h3-7,10-12,14-17,25,31,40-42,48,51,55,57-59H,8-9,13,18-21,45H2,1-2H3,(H3,46,47,49)/t25?,31-,40-,41-,42-,44-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 852.90 g/mol, XLogP of -0.19, 14 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163173871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).