[7-[(2S,3R,4R,5S,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate

C35H37N3O11 — CID 162825023

About [7-[(2S,3R,4R,5S,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate

[7-[(2S,3R,4R,5S,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate (PubChem CID 162825023) has the molecular formula C35H37N3O11 and a molecular weight of 675.69 g/mol. Its IUPAC name is [7-[(2S,3R,4R,5S,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate.

Molecular Properties

• Compound Name: [7-[(2S,3R,4R,5S,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate
• PubChem CID: 162825023
• Molecular Formula: C35H37N3O11
• Molecular Weight: 675.69 g/mol
• Exact Mass: 675.24
• IUPAC Name: [7-[(2S,3R,4R,5S,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate
• SMILES: CC(=O)Oc1cc(CO)c2c(c1C=Cc1ccccc1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OCCN=C(N)N)c(C)c(O)c1C2=O
• InChI: InChI=1S/C35H37N3O11/c1-16-23(49-34-33(46-12-11-38-35(36)37)32(45)29(42)17(2)47-34)14-22-27(28(16)41)31(44)25-20(15-39)13-24(48-18(3)40)21(26(25)30(22)43)10-9-19-7-5-4-6-8-19/h4-10,13-14,17,29,32-34,39,41-42,45H,11-12,15H2,1-3H3,(H4,36,37,38)/t17-,29+,32+,33+,34-/m0/s1
• InChIKey: SQCKORWJYKWCJY-SBLKZPLQSA-N
• XLogP: 1.57
• TPSA: 233.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.69
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[(2S,3R,4R,5S,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate?

The IUPAC name of [7-[(2S,3R,4R,5S,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate (CID 162825023) is [7-[(2S,3R,4R,5S,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate.

What is the SMILES notation for [7-[(2S,3R,4R,5S,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate?

The canonical SMILES for [7-[(2S,3R,4R,5S,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate is CC(=O)Oc1cc(CO)c2c(c1C=Cc1ccccc1)C(=O)c1cc(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OCCN=C(N)N)c(C)c(O)c1C2=O.

What is the InChIKey of [7-[(2S,3R,4R,5S,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate?

The InChIKey is SQCKORWJYKWCJY-SBLKZPLQSA-N. The full InChI is InChI=1S/C35H37N3O11/c1-16-23(49-34-33(46-12-11-38-35(36)37)32(45)29(42)17(2)47-34)14-22-27(28(16)41)31(44)25-20(15-39)13-24(48-18(3)40)21(26(25)30(22)43)10-9-19-7-5-4-6-8-19/h4-10,13-14,17,29,32-34,39,41-42,45H,11-12,15H2,1-3H3,(H4,36,37,38)/t17-,29+,32+,33+,34-/m0/s1.

What are the key properties of [7-[(2S,3R,4R,5S,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate?

[7-[(2S,3R,4R,5S,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate has a molecular weight of 675.69 g/mol, XLogP of 1.57, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(2S,3R,4R,5S,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate is sourced from PubChem (CID 162825023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).