[6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-naphthalen-2-yl-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate

C54H50O9 — CID 162833553

About [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-naphthalen-2-yl-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate

[6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-naphthalen-2-yl-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate (PubChem CID 162833553) has the molecular formula C54H50O9 and a molecular weight of 842.99 g/mol. Its IUPAC name is [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-naphthalen-2-yl-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate.

Molecular Properties

• Compound Name: [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-naphthalen-2-yl-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate
• PubChem CID: 162833553
• Molecular Formula: C54H50O9
• Molecular Weight: 842.99 g/mol
• Exact Mass: 842.35
• IUPAC Name: [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-naphthalen-2-yl-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate
• SMILES: COc1cc(C2CC(OC(=O)Cc3ccc4cc(O)cc(-c5ccccc5)c4c3)CC(OC(C)=O)C3Cc4cc(OC)c(O)cc4CC3(c3ccc4ccccc4c3)C2)ccc1O
• InChI: InChI=1S/C54H50O9/c1-32(55)62-50-29-44(63-53(59)20-33-13-14-38-22-43(56)28-46(45(38)19-33)35-10-5-4-6-11-35)23-40(37-16-18-48(57)51(26-37)60-2)30-54(42-17-15-34-9-7-8-12-36(34)21-42)31-41-25-49(58)52(61-3)27-39(41)24-47(50)54/h4-19,21-22,25-28,40,44,47,50,56-58H,20,23-24,29-31H2,1-3H3
• InChIKey: FVNYKSHKSGJCFK-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.99
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-naphthalen-2-yl-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate?

The IUPAC name of [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-naphthalen-2-yl-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate (CID 162833553) is [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-naphthalen-2-yl-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate.

What is the SMILES notation for [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-naphthalen-2-yl-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate?

The canonical SMILES for [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-naphthalen-2-yl-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate is COc1cc(C2CC(OC(=O)Cc3ccc4cc(O)cc(-c5ccccc5)c4c3)CC(OC(C)=O)C3Cc4cc(OC)c(O)cc4CC3(c3ccc4ccccc4c3)C2)ccc1O.

What is the InChIKey of [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-naphthalen-2-yl-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate?

The InChIKey is FVNYKSHKSGJCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50O9/c1-32(55)62-50-29-44(63-53(59)20-33-13-14-38-22-43(56)28-46(45(38)19-33)35-10-5-4-6-11-35)23-40(37-16-18-48(57)51(26-37)60-2)30-54(42-17-15-34-9-7-8-12-36(34)21-42)31-41-25-49(58)52(61-3)27-39(41)24-47(50)54/h4-19,21-22,25-28,40,44,47,50,56-58H,20,23-24,29-31H2,1-3H3.

What are the key properties of [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-naphthalen-2-yl-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate?

[6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-naphthalen-2-yl-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate has a molecular weight of 842.99 g/mol, XLogP of 10.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-naphthalen-2-yl-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 2-(6-hydroxy-8-phenylnaphthalen-2-yl)acetate is sourced from PubChem (CID 162833553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).