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

C41H50N6O14 — CID 163123566

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-3-(4-hydroxybutyl)-5-(hydroxymethyl)-6-methoxy-9,10-dioxoanthracen-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-3-(4-hydroxybutyl)-5-(hydroxymethyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine (PubChem CID 163123566) has the molecular formula C41H50N6O14 and a molecular weight of 850.88 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-3-(4-hydroxybutyl)-5-(hydroxymethyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163123566
• Molecular Formula: C41H50N6O14
• Molecular Weight: 850.88 g/mol
• Exact Mass: 850.34
• IUPAC Name: 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
• SMILES: C/N=C(\N)NCc1c(CCCCO)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(C[C@H](CN4C(=O)C=CC4=O)C4=CCNC(N)=C4)[C@H](O)[C@H]3O)cc(OC)c(CO)c1C2=O
• InChI: InChI=1S/C41H50N6O14/c1-44-40(43)46-15-23-20(5-3-4-10-48)11-22-32(35(23)54)36(55)33-26(13-25(59-2)24(17-49)31(33)34(22)53)60-39-37(56)38(57)41(58,27(18-50)61-39)14-21(19-8-9-45-28(42)12-19)16-47-29(51)6-7-30(47)52/h6-8,11-13,21,27,37-39,45,48-50,54,56-58H,3-5,9-10,14-18,42H2,1-2H3,(H3,43,44,46)/t21-,27-,37-,38-,39-,41-/m1/s1
• InChIKey: CKENEUASOGHIRZ-JNAPYCJFSA-N
• XLogP: -2.17
• TPSA: 329.28 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.88
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

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-3-(4-hydroxybutyl)-5-(hydroxymethyl)-6-methoxy-9,10-dioxoanthracen-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-3-(4-hydroxybutyl)-5-(hydroxymethyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine (CID 163123566) 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-3-(4-hydroxybutyl)-5-(hydroxymethyl)-6-methoxy-9,10-dioxoanthracen-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-3-(4-hydroxybutyl)-5-(hydroxymethyl)-6-methoxy-9,10-dioxoanthracen-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-3-(4-hydroxybutyl)-5-(hydroxymethyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine is C/N=C(\N)NCc1c(CCCCO)cc2c(c1O)C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(C[C@H](CN4C(=O)C=CC4=O)C4=CCNC(N)=C4)[C@H](O)[C@H]3O)cc(OC)c(CO)c1C2=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-3-(4-hydroxybutyl)-5-(hydroxymethyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine?

The InChIKey is CKENEUASOGHIRZ-JNAPYCJFSA-N. The full InChI is InChI=1S/C41H50N6O14/c1-44-40(43)46-15-23-20(5-3-4-10-48)11-22-32(35(23)54)36(55)33-26(13-25(59-2)24(17-49)31(33)34(22)53)60-39-37(56)38(57)41(58,27(18-50)61-39)14-21(19-8-9-45-28(42)12-19)16-47-29(51)6-7-30(47)52/h6-8,11-13,21,27,37-39,45,48-50,54,56-58H,3-5,9-10,14-18,42H2,1-2H3,(H3,43,44,46)/t21-,27-,37-,38-,39-,41-/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-3-(4-hydroxybutyl)-5-(hydroxymethyl)-6-methoxy-9,10-dioxoanthracen-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-3-(4-hydroxybutyl)-5-(hydroxymethyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine has a molecular weight of 850.88 g/mol, XLogP of -2.17, 16 rotatable bonds, 11 hydrogen bond donors, and 17 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-3-(4-hydroxybutyl)-5-(hydroxymethyl)-6-methoxy-9,10-dioxoanthracen-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 163123566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).