3-acetyl-9-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-4a-[4-[5-hydroxy-4-(4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyl-5-oxooxan-2-yl]oxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione

C53H68O24 — CID 163003258

About 3-acetyl-9-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-4a-[4-[5-hydroxy-4-(4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyl-5-oxooxan-2-yl]oxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione

3-acetyl-9-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-4a-[4-[5-hydroxy-4-(4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyl-5-oxooxan-2-yl]oxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione (PubChem CID 163003258) has the molecular formula C53H68O24 and a molecular weight of 1089.10 g/mol. Its IUPAC name is 3-acetyl-9-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-4a-[4-[5-hydroxy-4-(4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyl-5-oxooxan-2-yl]oxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione.

Molecular Properties

• Compound Name: 3-acetyl-9-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-4a-[4-[5-hydroxy-4-(4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyl-5-oxooxan-2-yl]oxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione
• PubChem CID: 163003258
• Molecular Formula: C53H68O24
• Molecular Weight: 1089.10 g/mol
• Exact Mass: 1088.41
• IUPAC Name: 3-acetyl-9-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-4a-[4-[5-hydroxy-4-(4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyl-5-oxooxan-2-yl]oxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione
• SMILES: COC1C(=O)C(C(C)=O)=C(O)C2(OC3CC(OC4CC(OC5CC(C)(O)C(=O)C(C)O5)C(O)C(C)O4)C(=O)C(C)O3)C(=O)c3c(cc4cc(OC5CC(OC6CC(O)C(O)C(C)O6)C(O)C(C)O5)c(C)c(O)c4c3O)CC12
• InChI: InChI=1S/C53H68O24/c1-18-29(73-34-14-30(43(58)21(4)69-34)74-33-13-28(55)42(57)20(3)68-33)12-26-10-25-11-27-48(67-9)47(62)38(19(2)54)50(64)53(27,51(65)40(25)46(61)39(26)41(18)56)77-36-16-32(45(60)23(6)71-36)75-35-15-31(44(59)22(5)70-35)76-37-17-52(8,66)49(63)24(7)72-37/h10,12,20-24,27-28,30-37,42-44,48,55-59,61,64,66H,11,13-17H2,1-9H3
• InChIKey: IOMZVEMXDMEENI-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 348.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.10
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-9-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-4a-[4-[5-hydroxy-4-(4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyl-5-oxooxan-2-yl]oxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione?

The IUPAC name of 3-acetyl-9-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-4a-[4-[5-hydroxy-4-(4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyl-5-oxooxan-2-yl]oxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione (CID 163003258) is 3-acetyl-9-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-4a-[4-[5-hydroxy-4-(4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyl-5-oxooxan-2-yl]oxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione.

What is the SMILES notation for 3-acetyl-9-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-4a-[4-[5-hydroxy-4-(4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyl-5-oxooxan-2-yl]oxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione?

The canonical SMILES for 3-acetyl-9-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-4a-[4-[5-hydroxy-4-(4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyl-5-oxooxan-2-yl]oxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione is COC1C(=O)C(C(C)=O)=C(O)C2(OC3CC(OC4CC(OC5CC(C)(O)C(=O)C(C)O5)C(O)C(C)O4)C(=O)C(C)O3)C(=O)c3c(cc4cc(OC5CC(OC6CC(O)C(O)C(C)O6)C(O)C(C)O5)c(C)c(O)c4c3O)CC12.

What is the InChIKey of 3-acetyl-9-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-4a-[4-[5-hydroxy-4-(4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyl-5-oxooxan-2-yl]oxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione?

The InChIKey is IOMZVEMXDMEENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68O24/c1-18-29(73-34-14-30(43(58)21(4)69-34)74-33-13-28(55)42(57)20(3)68-33)12-26-10-25-11-27-48(67-9)47(62)38(19(2)54)50(64)53(27,51(65)40(25)46(61)39(26)41(18)56)77-36-16-32(45(60)23(6)71-36)75-35-15-31(44(59)22(5)70-35)76-37-17-52(8,66)49(63)24(7)72-37/h10,12,20-24,27-28,30-37,42-44,48,55-59,61,64,66H,11,13-17H2,1-9H3.

What are the key properties of 3-acetyl-9-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-4a-[4-[5-hydroxy-4-(4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyl-5-oxooxan-2-yl]oxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione?

3-acetyl-9-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-4a-[4-[5-hydroxy-4-(4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyl-5-oxooxan-2-yl]oxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione has a molecular weight of 1089.10 g/mol, XLogP of 1.21, 12 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-9-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,7-trihydroxy-4a-[4-[5-hydroxy-4-(4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyl-5-oxooxan-2-yl]oxy-1-methoxy-8-methyl-12,12a-dihydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 163003258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).