4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,5-dioxopyrrolidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoic acid

C35H35NO16 — CID 44554382

About 4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,5-dioxopyrrolidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoic acid

4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,5-dioxopyrrolidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoic acid (PubChem CID 44554382) has the molecular formula C35H35NO16 and a molecular weight of 725.66 g/mol. Its IUPAC name is 4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,5-dioxopyrrolidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,5-dioxopyrrolidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoic acid
• PubChem CID: 44554382
• Molecular Formula: C35H35NO16
• Molecular Weight: 725.66 g/mol
• Exact Mass: 725.20
• IUPAC Name: 4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,5-dioxopyrrolidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCC(=O)O)C[C@@H]3O[C@H]1C[C@H](N2C(=O)CCC2=O)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C35H35NO16/c1-14-30(43)17(36-21(38)6-7-22(36)39)10-25(51-14)52-19-12-35(48,20(37)13-50-24(42)9-8-23(40)41)11-16-27(19)34(47)29-28(32(16)45)31(44)15-4-3-5-18(49-2)26(15)33(29)46/h3-5,14,17,19,25,30,43,45,47-48H,6-13H2,1-2H3,(H,40,41)/t14-,17-,19-,25-,30+,35-/m0/s1
• InChIKey: XNPPDCIYVCGVLO-RCMKUBKMSA-N
• XLogP: 0.61
• TPSA: 260.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.66
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,5-dioxopyrrolidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,5-dioxopyrrolidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoic acid (CID 44554382) is 4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,5-dioxopyrrolidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,5-dioxopyrrolidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,5-dioxopyrrolidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCC(=O)O)C[C@@H]3O[C@H]1C[C@H](N2C(=O)CCC2=O)[C@H](O)[C@H](C)O1.

What is the InChIKey of 4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,5-dioxopyrrolidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoic acid?

The InChIKey is XNPPDCIYVCGVLO-RCMKUBKMSA-N. The full InChI is InChI=1S/C35H35NO16/c1-14-30(43)17(36-21(38)6-7-22(36)39)10-25(51-14)52-19-12-35(48,20(37)13-50-24(42)9-8-23(40)41)11-16-27(19)34(47)29-28(32(16)45)31(44)15-4-3-5-18(49-2)26(15)33(29)46/h3-5,14,17,19,25,30,43,45,47-48H,6-13H2,1-2H3,(H,40,41)/t14-,17-,19-,25-,30+,35-/m0/s1.

What are the key properties of 4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,5-dioxopyrrolidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoic acid?

4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,5-dioxopyrrolidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoic acid has a molecular weight of 725.66 g/mol, XLogP of 0.61, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,5-dioxopyrrolidin-1-yl)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 44554382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).