[2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate;[2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2,2-dimethylpropanoate

C78H86N2O24 — CID 160962836

About [2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate;[2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2,2-dimethylpropanoate

[2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate;[2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2,2-dimethylpropanoate (PubChem CID 160962836) has the molecular formula C78H86N2O24 and a molecular weight of 1435.54 g/mol. Its IUPAC name is [2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate;[2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate;[2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2,2-dimethylpropanoate
• PubChem CID: 160962836
• Molecular Formula: C78H86N2O24
• Molecular Weight: 1435.54 g/mol
• Exact Mass: 1434.56
• IUPAC Name: [2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate;[2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2,2-dimethylpropanoate
• SMILES: CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](NCc4ccccc4)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(CO)cccc1C3=O.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)C(C)(C)C)C[C@@H]3O[C@H]1C[C@@H](NCc2ccccc2)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/2C39H43NO12/c1-19-32(42)23(40-17-20-10-7-6-8-11-20)14-27(51-19)52-25-16-39(48,26(41)18-50-37(47)38(2,3)4)15-22-29(25)36(46)31-30(34(22)44)33(43)21-12-9-13-24(49-5)28(21)35(31)45;1-3-4-13-28(43)50-19-27(42)39(49)15-24-31(38(48)33-32(36(24)46)35(45)23-12-8-11-22(18-41)30(23)37(33)47)26(16-39)52-29-14-25(34(44)20(2)51-29)40-17-21-9-6-5-7-10-21/h6-13,19,23,25,27,32,40,42,44,46,48H,14-18H2,1-5H3;5-12,20,25-26,29,34,40-41,44,46,48-49H,3-4,13-19H2,1-2H3/t19-,23+,25-,27-,32+,39-;20-,25+,26-,29-,34+,39-/m00/s1
• InChIKey: SXFNZTHJWFKMPK-QFUNIYFLSA-N
• XLogP: 6.49
• TPSA: 407.30 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1435.54
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate;[2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate;[2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2,2-dimethylpropanoate (CID 160962836) is [2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate;[2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate;[2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate;[2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2,2-dimethylpropanoate is CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](NCc4ccccc4)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(CO)cccc1C3=O.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)C(C)(C)C)C[C@@H]3O[C@H]1C[C@@H](NCc2ccccc2)[C@H](O)[C@H](C)O1.

What is the InChIKey of [2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate;[2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2,2-dimethylpropanoate?

The InChIKey is SXFNZTHJWFKMPK-QFUNIYFLSA-N. The full InChI is InChI=1S/2C39H43NO12/c1-19-32(42)23(40-17-20-10-7-6-8-11-20)14-27(51-19)52-25-16-39(48,26(41)18-50-37(47)38(2,3)4)15-22-29(25)36(46)31-30(34(22)44)33(43)21-12-9-13-24(49-5)28(21)35(31)45;1-3-4-13-28(43)50-19-27(42)39(49)15-24-31(38(48)33-32(36(24)46)35(45)23-12-8-11-22(18-41)30(23)37(33)47)26(16-39)52-29-14-25(34(44)20(2)51-29)40-17-21-9-6-5-7-10-21/h6-13,19,23,25,27,32,40,42,44,46,48H,14-18H2,1-5H3;5-12,20,25-26,29,34,40-41,44,46,48-49H,3-4,13-19H2,1-2H3/t19-,23+,25-,27-,32+,39-;20-,25+,26-,29-,34+,39-/m00/s1.

What are the key properties of [2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate;[2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2,2-dimethylpropanoate?

[2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate;[2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2,2-dimethylpropanoate has a molecular weight of 1435.54 g/mol, XLogP of 6.49, 21 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-(hydroxymethyl)-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate;[2-[(2S,4S)-4-[(2R,4R,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 160962836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).