2-aminoethyl-N-[[4-[(E)-2-[(1S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid

C29H48N3O8PS — CID 146246989

About 2-aminoethyl-N-[[4-[(E)-2-[(1S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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-[(1S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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 146246989) has the molecular formula C29H48N3O8PS and a molecular weight of 629.76 g/mol. Its IUPAC name is 2-aminoethyl-N-[[4-[(E)-2-[(1S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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-[(1S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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: 146246989
• Molecular Formula: C29H48N3O8PS
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.29
• IUPAC Name: 2-aminoethyl-N-[[4-[(E)-2-[(1S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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)C1C[C@@H]2O[C@]2(C)CCCC(C)[C@H](O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
• InChI: InChI=1S/C29H48N3O8PS/c1-17-8-7-9-29(6)23(40-29)13-21(39-25(34)14-22(33)28(4,5)27(36)19(3)26(17)35)18(2)12-20-16-42-24(32-20)15-31-41(37,38)11-10-30/h12,16-17,19,21-23,26,33,35H,7-11,13-15,30H2,1-6H3,(H2,31,37,38)/b18-12+/t17?,19?,21?,22?,23-,26-,29+/m0/s1
• InChIKey: FPBNLMOGYBWZGD-QZWYWUQZSA-N
• XLogP: 3.40
• TPSA: 184.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	3.40
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-[(1S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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-[(1S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid (CID 146246989) is 2-aminoethyl-N-[[4-[(E)-2-[(1S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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-[(1S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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-[(1S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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)C1C[C@@H]2O[C@]2(C)CCCC(C)[C@H](O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1.

What is the InChIKey of 2-aminoethyl-N-[[4-[(E)-2-[(1S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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 FPBNLMOGYBWZGD-QZWYWUQZSA-N. The full InChI is InChI=1S/C29H48N3O8PS/c1-17-8-7-9-29(6)23(40-29)13-21(39-25(34)14-22(33)28(4,5)27(36)19(3)26(17)35)18(2)12-20-16-42-24(32-20)15-31-41(37,38)11-10-30/h12,16-17,19,21-23,26,33,35H,7-11,13-15,30H2,1-6H3,(H2,31,37,38)/b18-12+/t17?,19?,21?,22?,23-,26-,29+/m0/s1.

What are the key properties of 2-aminoethyl-N-[[4-[(E)-2-[(1S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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-[(1S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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 629.76 g/mol, XLogP of 3.40, 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-[(1S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-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 146246989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).