2-aminoethyl-N-[[4-[(E)-2-[(1R,3R,7S,10S,11R,12R,16S)-7,11-dihydroxy-10,12,16-trimethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid

C27H44N3O8PS — CID 58537078

About 2-aminoethyl-N-[[4-[(E)-2-[(1R,3R,7S,10S,11R,12R,16S)-7,11-dihydroxy-10,12,16-trimethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid

2-aminoethyl-N-[[4-[(E)-2-[(1R,3R,7S,10S,11R,12R,16S)-7,11-dihydroxy-10,12,16-trimethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid (PubChem CID 58537078) has the molecular formula C27H44N3O8PS and a molecular weight of 601.70 g/mol. Its IUPAC name is 2-aminoethyl-N-[[4-[(E)-2-[(1R,3R,7S,10S,11R,12R,16S)-7,11-dihydroxy-10,12,16-trimethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid.

Molecular Properties

• Compound Name: 2-aminoethyl-N-[[4-[(E)-2-[(1R,3R,7S,10S,11R,12R,16S)-7,11-dihydroxy-10,12,16-trimethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid
• PubChem CID: 58537078
• Molecular Formula: C27H44N3O8PS
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.26
• IUPAC Name: 2-aminoethyl-N-[[4-[(E)-2-[(1R,3R,7S,10S,11R,12R,16S)-7,11-dihydroxy-10,12,16-trimethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid
• SMILES: C/C(=C\c1csc(CNP(=O)(O)CCN)n1)[C@H]1C[C@H]2O[C@@]2(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C[C@H](O)CC(=O)O1
• InChI: InChI=1S/C27H44N3O8PS/c1-16-6-5-7-27(4)23(38-27)13-22(37-25(33)12-20(31)11-21(32)18(3)26(16)34)17(2)10-19-15-40-24(30-19)14-29-39(35,36)9-8-28/h10,15-16,18,20,22-23,26,31,34H,5-9,11-14,28H2,1-4H3,(H2,29,35,36)/b17-10+/t16-,18-,20+,22-,23-,26-,27+/m1/s1
• InChIKey: HNUSHDDFUASSDD-VDJVTYGYSA-N
• XLogP: 2.77
• TPSA: 184.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl-N-[[4-[(E)-2-[(1R,3R,7S,10S,11R,12R,16S)-7,11-dihydroxy-10,12,16-trimethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid?

The IUPAC name of 2-aminoethyl-N-[[4-[(E)-2-[(1R,3R,7S,10S,11R,12R,16S)-7,11-dihydroxy-10,12,16-trimethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid (CID 58537078) is 2-aminoethyl-N-[[4-[(E)-2-[(1R,3R,7S,10S,11R,12R,16S)-7,11-dihydroxy-10,12,16-trimethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid.

What is the SMILES notation for 2-aminoethyl-N-[[4-[(E)-2-[(1R,3R,7S,10S,11R,12R,16S)-7,11-dihydroxy-10,12,16-trimethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid?

The canonical SMILES for 2-aminoethyl-N-[[4-[(E)-2-[(1R,3R,7S,10S,11R,12R,16S)-7,11-dihydroxy-10,12,16-trimethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid is C/C(=C\c1csc(CNP(=O)(O)CCN)n1)[C@H]1C[C@H]2O[C@@]2(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C[C@H](O)CC(=O)O1.

What is the InChIKey of 2-aminoethyl-N-[[4-[(E)-2-[(1R,3R,7S,10S,11R,12R,16S)-7,11-dihydroxy-10,12,16-trimethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid?

The InChIKey is HNUSHDDFUASSDD-VDJVTYGYSA-N. The full InChI is InChI=1S/C27H44N3O8PS/c1-16-6-5-7-27(4)23(38-27)13-22(37-25(33)12-20(31)11-21(32)18(3)26(16)34)17(2)10-19-15-40-24(30-19)14-29-39(35,36)9-8-28/h10,15-16,18,20,22-23,26,31,34H,5-9,11-14,28H2,1-4H3,(H2,29,35,36)/b17-10+/t16-,18-,20+,22-,23-,26-,27+/m1/s1.

What are the key properties of 2-aminoethyl-N-[[4-[(E)-2-[(1R,3R,7S,10S,11R,12R,16S)-7,11-dihydroxy-10,12,16-trimethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid?

2-aminoethyl-N-[[4-[(E)-2-[(1R,3R,7S,10S,11R,12R,16S)-7,11-dihydroxy-10,12,16-trimethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid has a molecular weight of 601.70 g/mol, XLogP of 2.77, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl-N-[[4-[(E)-2-[(1R,3R,7S,10S,11R,12R,16S)-7,11-dihydroxy-10,12,16-trimethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid is sourced from PubChem (CID 58537078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).