1-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]pentan-3-yl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate

C40H58NO11P — CID 129308446

About 1-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]pentan-3-yl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate

1-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]pentan-3-yl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate (PubChem CID 129308446) has the molecular formula C40H58NO11P and a molecular weight of 759.87 g/mol. Its IUPAC name is 1-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]pentan-3-yl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate.

Molecular Properties

• Compound Name: 1-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]pentan-3-yl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate
• PubChem CID: 129308446
• Molecular Formula: C40H58NO11P
• Molecular Weight: 759.87 g/mol
• Exact Mass: 759.37
• IUPAC Name: 1-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]pentan-3-yl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COP(=O)(O)OC(CC)CCNC(=O)COC2C#CCCCCC2)O1
• InChI: InChI=1S/C40H58NO11P/c1-5-12-36-50-34-22-31-30-16-15-26-21-27(42)17-19-38(26,3)37(30)32(43)23-39(31,4)40(34,51-36)33(44)24-49-53(46,47)52-28(6-2)18-20-41-35(45)25-48-29-13-10-8-7-9-11-14-29/h17,19,21,28-32,34,36-37,43H,5-10,12-13,15-16,18,20,22-25H2,1-4H3,(H,41,45)(H,46,47)/t28?,29?,30-,31-,32-,34+,36?,37+,38-,39-,40+/m0/s1
• InChIKey: ZUNDIESAVSGGAD-TYGFHWPMSA-N
• XLogP: 5.50
• TPSA: 166.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.87
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]pentan-3-yl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate?

The IUPAC name of 1-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]pentan-3-yl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate (CID 129308446) is 1-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]pentan-3-yl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate.

What is the SMILES notation for 1-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]pentan-3-yl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate?

The canonical SMILES for 1-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]pentan-3-yl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate is CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COP(=O)(O)OC(CC)CCNC(=O)COC2C#CCCCCC2)O1.

What is the InChIKey of 1-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]pentan-3-yl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate?

The InChIKey is ZUNDIESAVSGGAD-TYGFHWPMSA-N. The full InChI is InChI=1S/C40H58NO11P/c1-5-12-36-50-34-22-31-30-16-15-26-21-27(42)17-19-38(26,3)37(30)32(43)23-39(31,4)40(34,51-36)33(44)24-49-53(46,47)52-28(6-2)18-20-41-35(45)25-48-29-13-10-8-7-9-11-14-29/h17,19,21,28-32,34,36-37,43H,5-10,12-13,15-16,18,20,22-25H2,1-4H3,(H,41,45)(H,46,47)/t28?,29?,30-,31-,32-,34+,36?,37+,38-,39-,40+/m0/s1.

What are the key properties of 1-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]pentan-3-yl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate?

1-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]pentan-3-yl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate has a molecular weight of 759.87 g/mol, XLogP of 5.50, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]pentan-3-yl [2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] hydrogen phosphate is sourced from PubChem (CID 129308446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).