1-[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione

C34H39N3O13S — CID 58730183

About 1-[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione

1-[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 58730183) has the molecular formula C34H39N3O13S and a molecular weight of 729.76 g/mol. Its IUPAC name is 1-[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione
• PubChem CID: 58730183
• Molecular Formula: C34H39N3O13S
• Molecular Weight: 729.76 g/mol
• Exact Mass: 729.22
• IUPAC Name: 1-[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione
• SMILES: CNCSC1CC(=O)N(CNC2CC(O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C1=O
• InChI: InChI=1S/C34H39N3O13S/c1-14-28(41)17(36-12-37-22(40)8-20(33(37)46)51-13-35-2)7-23(49-14)50-19-10-34(47,21(39)11-38)9-16-25(19)32(45)27-26(30(16)43)29(42)15-5-4-6-18(48-3)24(15)31(27)44/h4-6,14,17,19-20,23,28,35-36,38,41,43,45,47H,7-13H2,1-3H3/t14?,17?,19-,20?,23?,28?,34-/m0/s1
• InChIKey: CNFZZYSKCVABLR-GXGVIEHJSA-N
• XLogP: -0.37
• TPSA: 241.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.76
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione?

The IUPAC name of 1-[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione (CID 58730183) is 1-[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione is CNCSC1CC(=O)N(CNC2CC(O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)C1=O.

What is the InChIKey of 1-[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione?

The InChIKey is CNFZZYSKCVABLR-GXGVIEHJSA-N. The full InChI is InChI=1S/C34H39N3O13S/c1-14-28(41)17(36-12-37-22(40)8-20(33(37)46)51-13-35-2)7-23(49-14)50-19-10-34(47,21(39)11-38)9-16-25(19)32(45)27-26(30(16)43)29(42)15-5-4-6-18(48-3)24(15)31(27)44/h4-6,14,17,19-20,23,28,35-36,38,41,43,45,47H,7-13H2,1-3H3/t14?,17?,19-,20?,23?,28?,34-/m0/s1.

What are the key properties of 1-[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione?

1-[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 729.76 g/mol, XLogP of -0.37, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]methyl]-3-(methylaminomethylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 58730183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).