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

C31H35N3O13 — CID 170659545

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

4-[2-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-4-oxobutanoic acid (PubChem CID 170659545) has the molecular formula C31H35N3O13 and a molecular weight of 657.63 g/mol. Its IUPAC name is 4-[2-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-4-oxobutanoic acid
• PubChem CID: 170659545
• Molecular Formula: C31H35N3O13
• Molecular Weight: 657.63 g/mol
• Exact Mass: 657.22
• IUPAC Name: 4-[2-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-4-oxobutanoic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(CO)=NNC(=O)CCC(=O)O)C[C@@H]3OC1CC(N)C(O)C(C)O1
• InChI: InChI=1S/C31H35N3O13/c1-12-26(39)15(32)8-21(46-12)47-17-10-31(44,18(11-35)33-34-19(36)6-7-20(37)38)9-14-23(17)30(43)25-24(28(14)41)27(40)13-4-3-5-16(45-2)22(13)29(25)42/h3-5,12,15,17,21,26,35,39,41,43-44H,6-11,32H2,1-2H3,(H,34,36)(H,37,38)/t12?,15?,17-,21?,26?,31-/m0/s1
• InChIKey: JQJOYBUNGIPYDA-XGEBBNBWSA-N
• XLogP: -0.23
• TPSA: 267.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.63
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[2-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-4-oxobutanoic acid (CID 170659545) is 4-[2-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[2-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-4-oxobutanoic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(CO)=NNC(=O)CCC(=O)O)C[C@@H]3OC1CC(N)C(O)C(C)O1.

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

The InChIKey is JQJOYBUNGIPYDA-XGEBBNBWSA-N. The full InChI is InChI=1S/C31H35N3O13/c1-12-26(39)15(32)8-21(46-12)47-17-10-31(44,18(11-35)33-34-19(36)6-7-20(37)38)9-14-23(17)30(43)25-24(28(14)41)27(40)13-4-3-5-16(45-2)22(13)29(25)42/h3-5,12,15,17,21,26,35,39,41,43-44H,6-11,32H2,1-2H3,(H,34,36)(H,37,38)/t12?,15?,17-,21?,26?,31-/m0/s1.

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

4-[2-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-4-oxobutanoic acid has a molecular weight of 657.63 g/mol, XLogP of -0.23, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(2S,4S)-4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]hydrazinyl]-4-oxobutanoic acid is sourced from PubChem (CID 170659545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).