[6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-(2-phenylethenyl)-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate

C56H56O9 — CID 162913522

About [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-(2-phenylethenyl)-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate

[6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-(2-phenylethenyl)-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate (PubChem CID 162913522) has the molecular formula C56H56O9 and a molecular weight of 873.06 g/mol. Its IUPAC name is [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-(2-phenylethenyl)-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-(2-phenylethenyl)-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate
• PubChem CID: 162913522
• Molecular Formula: C56H56O9
• Molecular Weight: 873.06 g/mol
• Exact Mass: 872.39
• IUPAC Name: [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-(2-phenylethenyl)-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate
• SMILES: COc1cc(C2CC(OC(=O)C3(c4ccc5cc(O)cc(-c6ccccc6)c5c4)CCCC3)CC(OC(C)=O)C3Cc4cc(OC)c(O)cc4CC3(C=Cc3ccccc3)C2)ccc1O
• InChI: InChI=1S/C56H56O9/c1-35(57)64-51-32-45(65-54(61)56(21-10-11-22-56)43-18-16-39-24-44(58)31-47(46(39)30-43)37-14-8-5-9-15-37)25-41(38-17-19-49(59)52(28-38)62-2)33-55(23-20-36-12-6-4-7-13-36)34-42-27-50(60)53(63-3)29-40(42)26-48(51)55/h4-9,12-20,23-24,27-31,41,45,48,51,58-60H,10-11,21-22,25-26,32-34H2,1-3H3
• InChIKey: YGJCIZHCRHURTP-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.06
LogP ≤ 5	11.38
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-(2-phenylethenyl)-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate?

The IUPAC name of [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-(2-phenylethenyl)-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate (CID 162913522) is [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-(2-phenylethenyl)-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate.

What is the SMILES notation for [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-(2-phenylethenyl)-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate?

The canonical SMILES for [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-(2-phenylethenyl)-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate is COc1cc(C2CC(OC(=O)C3(c4ccc5cc(O)cc(-c6ccccc6)c5c4)CCCC3)CC(OC(C)=O)C3Cc4cc(OC)c(O)cc4CC3(C=Cc3ccccc3)C2)ccc1O.

What is the InChIKey of [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-(2-phenylethenyl)-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate?

The InChIKey is YGJCIZHCRHURTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56O9/c1-35(57)64-51-32-45(65-54(61)56(21-10-11-22-56)43-18-16-39-24-44(58)31-47(46(39)30-43)37-14-8-5-9-15-37)25-41(38-17-19-49(59)52(28-38)62-2)33-55(23-20-36-12-6-4-7-13-36)34-42-27-50(60)53(63-3)29-40(42)26-48(51)55/h4-9,12-20,23-24,27-31,41,45,48,51,58-60H,10-11,21-22,25-26,32-34H2,1-3H3.

What are the key properties of [6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-(2-phenylethenyl)-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate?

[6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-11a-(2-phenylethenyl)-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate has a molecular weight of 873.06 g/mol, XLogP of 11.38, 10 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-(2-phenylethenyl)-5a,6,7,8,9,10,11,12-octahydro-5H-cycloocta[b]naphthalen-8-yl] 1-(6-hydroxy-8-phenylnaphthalen-2-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 162913522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).