[2-oxo-2-[(4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate

C49H50N2O16 — CID 58858522

About [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate

[2-oxo-2-[(4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate (PubChem CID 58858522) has the molecular formula C49H50N2O16 and a molecular weight of 922.94 g/mol. Its IUPAC name is [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate.

Molecular Properties

• Compound Name: [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
• PubChem CID: 58858522
• Molecular Formula: C49H50N2O16
• Molecular Weight: 922.94 g/mol
• Exact Mass: 922.32
• IUPAC Name: [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)COC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C[C@@H]3OC1CC(NC(=O)OC(C)(C)C)C(O)C(C)O1
• InChI: InChI=1S/C49H50N2O16/c1-23-41(54)31(51-47(60)67-48(2,3)4)17-36(65-23)66-33-19-49(61,18-29-38(33)45(58)40-39(43(29)56)42(55)28-15-10-16-32(62-5)37(28)44(40)57)34(52)22-63-35(53)20-50-46(59)64-21-30-26-13-8-6-11-24(26)25-12-7-9-14-27(25)30/h6-16,23,30-31,33,36,41,54,56,58,61H,17-22H2,1-5H3,(H,50,59)(H,51,60)/t23?,31?,33-,36?,41?,49?/m0/s1
• InChIKey: NXBMWUHTYPKTGW-DUPTZKCWSA-N
• XLogP: 4.66
• TPSA: 262.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.94
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?

The IUPAC name of [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate (CID 58858522) is [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate.

What is the SMILES notation for [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?

The canonical SMILES for [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)COC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C[C@@H]3OC1CC(NC(=O)OC(C)(C)C)C(O)C(C)O1.

What is the InChIKey of [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?

The InChIKey is NXBMWUHTYPKTGW-DUPTZKCWSA-N. The full InChI is InChI=1S/C49H50N2O16/c1-23-41(54)31(51-47(60)67-48(2,3)4)17-36(65-23)66-33-19-49(61,18-29-38(33)45(58)40-39(43(29)56)42(55)28-15-10-16-32(62-5)37(28)44(40)57)34(52)22-63-35(53)20-50-46(59)64-21-30-26-13-8-6-11-24(26)25-12-7-9-14-27(25)30/h6-16,23,30-31,33,36,41,54,56,58,61H,17-22H2,1-5H3,(H,50,59)(H,51,60)/t23?,31?,33-,36?,41?,49?/m0/s1.

What are the key properties of [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?

[2-oxo-2-[(4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate has a molecular weight of 922.94 g/mol, XLogP of 4.66, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[(4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate is sourced from PubChem (CID 58858522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).