[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-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-oxoethyl] 2-aminoacetate;hydrochloride

C34H37ClN2O14 — CID 44553004

About [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-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-oxoethyl] 2-aminoacetate;hydrochloride

[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-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-oxoethyl] 2-aminoacetate;hydrochloride (PubChem CID 44553004) has the molecular formula C34H37ClN2O14 and a molecular weight of 733.12 g/mol. Its IUPAC name is [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-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-oxoethyl] 2-aminoacetate;hydrochloride.

Molecular Properties

• Compound Name: [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-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-oxoethyl] 2-aminoacetate;hydrochloride
• PubChem CID: 44553004
• Molecular Formula: C34H37ClN2O14
• Molecular Weight: 733.12 g/mol
• Exact Mass: 732.19
• IUPAC Name: [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-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-oxoethyl] 2-aminoacetate;hydrochloride
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CN)C[C@@H]3O[C@H]1C[C@H](N2C(=O)CCCC2=O)[C@H](O)[C@H](C)O1.Cl
• InChI: InChI=1S/C34H36N2O14.ClH/c1-14-29(41)17(36-21(38)7-4-8-22(36)39)9-24(49-14)50-19-11-34(46,20(37)13-48-23(40)12-35)10-16-26(19)33(45)28-27(31(16)43)30(42)15-5-3-6-18(47-2)25(15)32(28)44;/h3,5-6,14,17,19,24,29,41,43,45-46H,4,7-13,35H2,1-2H3;1H/t14-,17-,19-,24-,29+,34-;/m0./s1
• InChIKey: UZTSWVLOWURJAZ-PZWOYELDSA-N
• XLogP: 0.51
• TPSA: 249.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.12
LogP ≤ 5	0.51
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 [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-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-oxoethyl] 2-aminoacetate;hydrochloride?

The IUPAC name of [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-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-oxoethyl] 2-aminoacetate;hydrochloride (CID 44553004) is [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-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-oxoethyl] 2-aminoacetate;hydrochloride.

What is the SMILES notation for [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-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-oxoethyl] 2-aminoacetate;hydrochloride?

The canonical SMILES for [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-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-oxoethyl] 2-aminoacetate;hydrochloride is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CN)C[C@@H]3O[C@H]1C[C@H](N2C(=O)CCCC2=O)[C@H](O)[C@H](C)O1.Cl.

What is the InChIKey of [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-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-oxoethyl] 2-aminoacetate;hydrochloride?

The InChIKey is UZTSWVLOWURJAZ-PZWOYELDSA-N. The full InChI is InChI=1S/C34H36N2O14.ClH/c1-14-29(41)17(36-21(38)7-4-8-22(36)39)9-24(49-14)50-19-11-34(46,20(37)13-48-23(40)12-35)10-16-26(19)33(45)28-27(31(16)43)30(42)15-5-3-6-18(47-2)25(15)32(28)44;/h3,5-6,14,17,19,24,29,41,43,45-46H,4,7-13,35H2,1-2H3;1H/t14-,17-,19-,24-,29+,34-;/m0./s1.

What are the key properties of [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-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-oxoethyl] 2-aminoacetate;hydrochloride?

[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-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-oxoethyl] 2-aminoacetate;hydrochloride has a molecular weight of 733.12 g/mol, XLogP of 0.51, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(2,6-dioxopiperidin-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-oxoethyl] 2-aminoacetate;hydrochloride is sourced from PubChem (CID 44553004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).