(1R,2R,3aS,9aS)-5-ethoxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1S,2R,3aR,9aS)-2-methyl-1-[(3S)-3-methyloctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol;methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

C97H150O16 — CID 159555805

About (1R,2R,3aS,9aS)-5-ethoxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1S,2R,3aR,9aS)-2-methyl-1-[(3S)-3-methyloctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol;methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

(1R,2R,3aS,9aS)-5-ethoxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1S,2R,3aR,9aS)-2-methyl-1-[(3S)-3-methyloctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol;methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (PubChem CID 159555805) has the molecular formula C97H150O16 and a molecular weight of 1572.25 g/mol. Its IUPAC name is (1R,2R,3aS,9aS)-5-ethoxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1S,2R,3aR,9aS)-2-methyl-1-[(3S)-3-methyloctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol;methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

Molecular Properties

• Compound Name: (1R,2R,3aS,9aS)-5-ethoxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1S,2R,3aR,9aS)-2-methyl-1-[(3S)-3-methyloctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol;methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
• PubChem CID: 159555805
• Molecular Formula: C97H150O16
• Molecular Weight: 1572.25 g/mol
• Exact Mass: 1571.09
• IUPAC Name: (1R,2R,3aS,9aS)-5-ethoxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1S,2R,3aR,9aS)-2-methyl-1-[(3S)-3-methyloctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol;methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
• SMILES: CCCCCC(C)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC)c3C[C@H]2C[C@H]1O.CCCCC[C@H](C)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1C.CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC)c3C[C@H]2C[C@H]1O.CO
• InChI: InChI=1S/C25H38O4.C25H38O3.C23H34O5.C23H36O3.CH4O/c1-4-5-6-8-17(2)11-12-20-21-13-18-9-7-10-24(29-16-25(27)28-3)22(18)14-19(21)15-23(20)26;1-4-5-6-8-17(2)11-12-21-18(3)13-20-15-23-19(14-22(20)21)9-7-10-24(23)28-16-25(26)27;1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;1-3-5-6-9-18(24)11-12-19-20-13-16-8-7-10-23(26-4-2)21(16)14-17(20)15-22(19)25;1-2/h7,9-10,17,19-21,23,26H,4-6,8,11-16H2,1-3H3;7,9-10,17-18,20-22H,4-6,8,11-16H2,1-3H3,(H,26,27);5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);7-8,10,17-20,22,24-25H,3-6,9,11-15H2,1-2H3;2H,1H3/t17?,19-,20+,21-,23+;17-,18+,20+,21-,22-;16-,17-,18+,19-,21+;17-,18-,19+,20-,22+;/m0000./s1
• InChIKey: MFYXTKNSEIAUQX-KNNOEUISSA-N
• XLogP: 18.79
• TPSA: 259.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1572.25
LogP ≤ 5	18.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS,9aS)-5-ethoxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1S,2R,3aR,9aS)-2-methyl-1-[(3S)-3-methyloctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol;methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The IUPAC name of (1R,2R,3aS,9aS)-5-ethoxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1S,2R,3aR,9aS)-2-methyl-1-[(3S)-3-methyloctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol;methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (CID 159555805) is (1R,2R,3aS,9aS)-5-ethoxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1S,2R,3aR,9aS)-2-methyl-1-[(3S)-3-methyloctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol;methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

What is the SMILES notation for (1R,2R,3aS,9aS)-5-ethoxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1S,2R,3aR,9aS)-2-methyl-1-[(3S)-3-methyloctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol;methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The canonical SMILES for (1R,2R,3aS,9aS)-5-ethoxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1S,2R,3aR,9aS)-2-methyl-1-[(3S)-3-methyloctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol;methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is CCCCCC(C)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC)c3C[C@H]2C[C@H]1O.CCCCC[C@H](C)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1C.CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O.CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC)c3C[C@H]2C[C@H]1O.CO.

What is the InChIKey of (1R,2R,3aS,9aS)-5-ethoxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1S,2R,3aR,9aS)-2-methyl-1-[(3S)-3-methyloctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol;methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The InChIKey is MFYXTKNSEIAUQX-KNNOEUISSA-N. The full InChI is InChI=1S/C25H38O4.C25H38O3.C23H34O5.C23H36O3.CH4O/c1-4-5-6-8-17(2)11-12-20-21-13-18-9-7-10-24(29-16-25(27)28-3)22(18)14-19(21)15-23(20)26;1-4-5-6-8-17(2)11-12-21-18(3)13-20-15-23-19(14-22(20)21)9-7-10-24(23)28-16-25(26)27;1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;1-3-5-6-9-18(24)11-12-19-20-13-16-8-7-10-23(26-4-2)21(16)14-17(20)15-22(19)25;1-2/h7,9-10,17,19-21,23,26H,4-6,8,11-16H2,1-3H3;7,9-10,17-18,20-22H,4-6,8,11-16H2,1-3H3,(H,26,27);5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);7-8,10,17-20,22,24-25H,3-6,9,11-15H2,1-2H3;2H,1H3/t17?,19-,20+,21-,23+;17-,18+,20+,21-,22-;16-,17-,18+,19-,21+;17-,18-,19+,20-,22+;/m0000./s1.

What are the key properties of (1R,2R,3aS,9aS)-5-ethoxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1S,2R,3aR,9aS)-2-methyl-1-[(3S)-3-methyloctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol;methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

(1R,2R,3aS,9aS)-5-ethoxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1S,2R,3aR,9aS)-2-methyl-1-[(3S)-3-methyloctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol;methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate has a molecular weight of 1572.25 g/mol, XLogP of 18.79, 39 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aS,9aS)-5-ethoxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1S,2R,3aR,9aS)-2-methyl-1-[(3S)-3-methyloctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol;methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is sourced from PubChem (CID 159555805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).