(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[[4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]phenyl]methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C48H49N3O12 — CID 159185319

About (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[[4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]phenyl]methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[[4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]phenyl]methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 159185319) has the molecular formula C48H49N3O12 and a molecular weight of 859.93 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[[4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]phenyl]methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[[4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]phenyl]methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 159185319
• Molecular Formula: C48H49N3O12
• Molecular Weight: 859.93 g/mol
• Exact Mass: 859.33
• IUPAC Name: (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[[4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]phenyl]methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NCc2ccc(CC(=O)c3cc(CC(=O)c4cccn4C)cn3C)cc2)C(O)C(C)O1
• InChI: InChI=1S/C48H49N3O12/c1-24-43(55)31(49-22-27-13-11-26(12-14-27)17-35(54)33-16-28(23-51(33)4)18-34(53)32-9-7-15-50(32)3)19-38(62-24)63-37-21-48(60,25(2)52)20-30-40(37)47(59)42-41(45(30)57)44(56)29-8-6-10-36(61-5)39(29)46(42)58/h6-16,23-24,31,37-38,43,49,55,57,59-60H,17-22H2,1-5H3/t24?,31?,37-,38?,43?,48-/m0/s1
• InChIKey: KNKLTCAISOUKDY-UYYWWMABSA-N
• XLogP: 4.39
• TPSA: 215.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.93
LogP ≤ 5	4.39
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'}

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[[4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]phenyl]methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[[4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]phenyl]methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 159185319) is (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[[4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]phenyl]methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[[4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]phenyl]methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[[4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]phenyl]methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(NCc2ccc(CC(=O)c3cc(CC(=O)c4cccn4C)cn3C)cc2)C(O)C(C)O1.

What is the InChIKey of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[[4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]phenyl]methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is KNKLTCAISOUKDY-UYYWWMABSA-N. The full InChI is InChI=1S/C48H49N3O12/c1-24-43(55)31(49-22-27-13-11-26(12-14-27)17-35(54)33-16-28(23-51(33)4)18-34(53)32-9-7-15-50(32)3)19-38(62-24)63-37-21-48(60,25(2)52)20-30-40(37)47(59)42-41(45(30)57)44(56)29-8-6-10-36(61-5)39(29)46(42)58/h6-16,23-24,31,37-38,43,49,55,57,59-60H,17-22H2,1-5H3/t24?,31?,37-,38?,43?,48-/m0/s1.

What are the key properties of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[[4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]phenyl]methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[[4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]phenyl]methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 859.93 g/mol, XLogP of 4.39, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-[[4-[2-[1-methyl-4-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]pyrrol-2-yl]-2-oxoethyl]phenyl]methylamino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 159185319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).