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

C34H35N3O10 — CID 162823727

About [7-[(2S,3R,4R,5S,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-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-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate (PubChem CID 162823727) has the molecular formula C34H35N3O10 and a molecular weight of 645.67 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-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-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate
• PubChem CID: 162823727
• Molecular Formula: C34H35N3O10
• Molecular Weight: 645.67 g/mol
• Exact Mass: 645.23
• IUPAC Name: [7-[(2S,3R,4R,5S,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate
• SMILES: CC(=O)Oc1ccc2c(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/C34H35N3O10/c1-16-24(47-33-32(44-14-13-37-34(35)36)31(43)28(40)17(2)45-33)15-22-26(27(16)39)29(41)21-11-12-23(46-18(3)38)20(25(21)30(22)42)10-9-19-7-5-4-6-8-19/h4-12,15,17,28,31-33,39-40,43H,13-14H2,1-3H3,(H4,35,36,37)/t17-,28+,31+,32+,33-/m0/s1
• InChIKey: GRDYXZLXXHPNOL-DSSFXPLXSA-N
• XLogP: 2.08
• TPSA: 213.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.67
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-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-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate (CID 162823727) is [7-[(2S,3R,4R,5S,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-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-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-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate is CC(=O)Oc1ccc2c(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-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate?

The InChIKey is GRDYXZLXXHPNOL-DSSFXPLXSA-N. The full InChI is InChI=1S/C34H35N3O10/c1-16-24(47-33-32(44-14-13-37-34(35)36)31(43)28(40)17(2)45-33)15-22-26(27(16)39)29(41)21-11-12-23(46-18(3)38)20(25(21)30(22)42)10-9-19-7-5-4-6-8-19/h4-12,15,17,28,31-33,39-40,43H,13-14H2,1-3H3,(H4,35,36,37)/t17-,28+,31+,32+,33-/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-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-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate has a molecular weight of 645.67 g/mol, XLogP of 2.08, 9 rotatable bonds, 5 hydrogen bond donors, and 11 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-6-methyl-9,10-dioxo-1-(2-phenylethenyl)anthracen-2-yl] acetate is sourced from PubChem (CID 162823727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).