2-[2-[2-[2-[2-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid

C38H49NO8 — CID 146185836

About 2-[2-[2-[2-[2-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[2-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 146185836) has the molecular formula C38H49NO8 and a molecular weight of 647.81 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 146185836
• Molecular Formula: C38H49NO8
• Molecular Weight: 647.81 g/mol
• Exact Mass: 647.35
• IUPAC Name: 2-[2-[2-[2-[2-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
• SMILES: CC#C[C@]12CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4[C@@H](c4ccc(N(C)CCOCCOCCOCCOCC(=O)O)cc4)C[C@@]31CO2
• InChI: InChI=1S/C38H49NO8/c1-3-13-38-14-12-34-32-10-6-28-23-30(40)9-11-31(28)36(32)33(24-37(34,38)26-47-38)27-4-7-29(8-5-27)39(2)15-16-43-17-18-44-19-20-45-21-22-46-25-35(41)42/h4-5,7-8,23,32-34H,6,9-12,14-22,24-26H2,1-2H3,(H,41,42)/t32-,33+,34-,37+,38-/m0/s1
• InChIKey: IDCCMDJLGZTDAG-WFVPHMJUSA-N
• XLogP: 4.95
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.81
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[2-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid (CID 146185836) is 2-[2-[2-[2-[2-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[2-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[2-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid is CC#C[C@]12CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4[C@@H](c4ccc(N(C)CCOCCOCCOCCOCC(=O)O)cc4)C[C@@]31CO2.

What is the InChIKey of 2-[2-[2-[2-[2-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

The InChIKey is IDCCMDJLGZTDAG-WFVPHMJUSA-N. The full InChI is InChI=1S/C38H49NO8/c1-3-13-38-14-12-34-32-10-6-28-23-30(40)9-11-31(28)36(32)33(24-37(34,38)26-47-38)27-4-7-29(8-5-27)39(2)15-16-43-17-18-44-19-20-45-21-22-46-25-35(41)42/h4-5,7-8,23,32-34H,6,9-12,14-22,24-26H2,1-2H3,(H,41,42)/t32-,33+,34-,37+,38-/m0/s1.

What are the key properties of 2-[2-[2-[2-[2-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

2-[2-[2-[2-[2-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 647.81 g/mol, XLogP of 4.95, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 146185836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).