2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-ethoxycarbonyloxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-phosphonooxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(piperidine-1-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propan-2-yloxycarbonyloxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

C105H156NO28P — CID 159657237

About 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-ethoxycarbonyloxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-phosphonooxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(piperidine-1-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propan-2-yloxycarbonyloxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-ethoxycarbonyloxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-phosphonooxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(piperidine-1-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propan-2-yloxycarbonyloxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 159657237) has the molecular formula C105H156NO28P and a molecular weight of 1911.36 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-ethoxycarbonyloxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-phosphonooxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(piperidine-1-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propan-2-yloxycarbonyloxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-ethoxycarbonyloxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-phosphonooxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(piperidine-1-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propan-2-yloxycarbonyloxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• PubChem CID: 159657237
• Molecular Formula: C105H156NO28P
• Molecular Weight: 1911.36 g/mol
• Exact Mass: 1910.06
• IUPAC Name: 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-ethoxycarbonyloxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-phosphonooxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(piperidine-1-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propan-2-yloxycarbonyloxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• SMILES: CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O)OC(=O)N1CCCCC1.CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O)OC(=O)OC(C)C.CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O)OC(=O)OCC.CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O)OP(=O)(O)O
• InChI: InChI=1S/C29H43NO6.C27H40O7.C26H38O7.C23H35O8P/c1-2-3-5-10-22(36-29(34)30-14-6-4-7-15-30)12-13-23-24-16-20-9-8-11-27(35-19-28(32)33)25(20)17-21(24)18-26(23)31;1-4-5-6-9-20(34-27(31)33-17(2)3)11-12-21-22-13-18-8-7-10-25(32-16-26(29)30)23(18)14-19(22)15-24(21)28;1-3-5-6-9-19(33-26(30)31-4-2)11-12-20-21-13-17-8-7-10-24(32-16-25(28)29)22(17)14-18(21)15-23(20)27;1-2-3-4-7-17(31-32(27,28)29)9-10-18-19-11-15-6-5-8-22(30-14-23(25)26)20(15)12-16(19)13-21(18)24/h8-9,11,21-24,26,31H,2-7,10,12-19H2,1H3,(H,32,33);7-8,10,17,19-22,24,28H,4-6,9,11-16H2,1-3H3,(H,29,30);7-8,10,18-21,23,27H,3-6,9,11-16H2,1-2H3,(H,28,29);5-6,8,16-19,21,24H,2-4,7,9-14H2,1H3,(H,25,26)(H2,27,28,29)/t21-,22-,23+,24-,26+;19-,20-,21+,22-,24+;18-,19-,20+,21-,23+;16-,17-,18+,19-,21+/m0000/s1
• InChIKey: MSIDTFAHUAYEHT-DEDZYQPASA-N
• XLogP: 18.83
• TPSA: 434.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 47
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1911.36
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-ethoxycarbonyloxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-phosphonooxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(piperidine-1-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propan-2-yloxycarbonyloxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The IUPAC name of 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-ethoxycarbonyloxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-phosphonooxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(piperidine-1-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propan-2-yloxycarbonyloxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 159657237) is 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-ethoxycarbonyloxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-phosphonooxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(piperidine-1-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propan-2-yloxycarbonyloxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-ethoxycarbonyloxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-phosphonooxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(piperidine-1-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propan-2-yloxycarbonyloxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The canonical SMILES for 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-ethoxycarbonyloxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-phosphonooxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(piperidine-1-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propan-2-yloxycarbonyloxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O)OC(=O)N1CCCCC1.CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O)OC(=O)OC(C)C.CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O)OC(=O)OCC.CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O)OP(=O)(O)O.

What is the InChIKey of 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-ethoxycarbonyloxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-phosphonooxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(piperidine-1-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propan-2-yloxycarbonyloxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The InChIKey is MSIDTFAHUAYEHT-DEDZYQPASA-N. The full InChI is InChI=1S/C29H43NO6.C27H40O7.C26H38O7.C23H35O8P/c1-2-3-5-10-22(36-29(34)30-14-6-4-7-15-30)12-13-23-24-16-20-9-8-11-27(35-19-28(32)33)25(20)17-21(24)18-26(23)31;1-4-5-6-9-20(34-27(31)33-17(2)3)11-12-21-22-13-18-8-7-10-25(32-16-26(29)30)23(18)14-19(22)15-24(21)28;1-3-5-6-9-19(33-26(30)31-4-2)11-12-20-21-13-17-8-7-10-24(32-16-25(28)29)22(17)14-18(21)15-23(20)27;1-2-3-4-7-17(31-32(27,28)29)9-10-18-19-11-15-6-5-8-22(30-14-23(25)26)20(15)12-16(19)13-21(18)24/h8-9,11,21-24,26,31H,2-7,10,12-19H2,1H3,(H,32,33);7-8,10,17,19-22,24,28H,4-6,9,11-16H2,1-3H3,(H,29,30);7-8,10,18-21,23,27H,3-6,9,11-16H2,1-2H3,(H,28,29);5-6,8,16-19,21,24H,2-4,7,9-14H2,1H3,(H,25,26)(H2,27,28,29)/t21-,22-,23+,24-,26+;19-,20-,21+,22-,24+;18-,19-,20+,21-,23+;16-,17-,18+,19-,21+/m0000/s1.

What are the key properties of 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-ethoxycarbonyloxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-phosphonooxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(piperidine-1-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propan-2-yloxycarbonyloxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-ethoxycarbonyloxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-phosphonooxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(piperidine-1-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propan-2-yloxycarbonyloxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 1911.36 g/mol, XLogP of 18.83, 47 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-ethoxycarbonyloxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-phosphonooxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(piperidine-1-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-propan-2-yloxycarbonyloxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 159657237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).