[(1S,2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminopropanoyloxy)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]oxy-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C47H60N2O15 — CID 57411089

About [(1S,2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminopropanoyloxy)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]oxy-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminopropanoyloxy)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]oxy-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 57411089) has the molecular formula C47H60N2O15 and a molecular weight of 902.05 g/mol. Its IUPAC name is [(1S,2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminopropanoyloxy)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]oxy-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminopropanoyloxy)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]oxy-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 57411089
• Molecular Formula: C47H60N2O15
• Molecular Weight: 902.05 g/mol
• Exact Mass: 901.46
• IUPAC Name: [(1S,2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminopropanoyloxy)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]oxy-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: [2H]C([2H])([2H])C(OC(=O)N[C@@H](c1ccccc1)[C@@H](OC(=O)C(C)N)C(=O)O[C@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C47H60N2O15/c1-24-29(60-41(55)35(61-39(53)25(2)48)33(27-17-13-11-14-18-27)49-42(56)64-43(4,5)6)22-47(57)38(62-40(54)28-19-15-12-16-20-28)36-45(9,37(52)34(51)32(24)44(47,7)8)30(58-10)21-31-46(36,23-59-31)63-26(3)50/h11-20,25,29-31,33-36,38,51,57H,21-23,48H2,1-10H3,(H,49,56)/t25?,29-,30-,31+,33-,34+,35+,36-,38+,45+,46-,47+/m0/s1/i4D3,5D3,6D3
• InChIKey: CFNWUDFGTMMXSG-WCLKOVOGSA-N
• XLogP: 3.81
• TPSA: 245.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.05
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminopropanoyloxy)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]oxy-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminopropanoyloxy)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]oxy-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 57411089) is [(1S,2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminopropanoyloxy)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]oxy-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminopropanoyloxy)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]oxy-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminopropanoyloxy)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]oxy-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is [2H]C([2H])([2H])C(OC(=O)N[C@@H](c1ccccc1)[C@@H](OC(=O)C(C)N)C(=O)O[C@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of [(1S,2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminopropanoyloxy)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]oxy-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is CFNWUDFGTMMXSG-WCLKOVOGSA-N. The full InChI is InChI=1S/C47H60N2O15/c1-24-29(60-41(55)35(61-39(53)25(2)48)33(27-17-13-11-14-18-27)49-42(56)64-43(4,5)6)22-47(57)38(62-40(54)28-19-15-12-16-20-28)36-45(9,37(52)34(51)32(24)44(47,7)8)30(58-10)21-31-46(36,23-59-31)63-26(3)50/h11-20,25,29-31,33-36,38,51,57H,21-23,48H2,1-10H3,(H,49,56)/t25?,29-,30-,31+,33-,34+,35+,36-,38+,45+,46-,47+/m0/s1/i4D3,5D3,6D3.

What are the key properties of [(1S,2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminopropanoyloxy)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]oxy-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminopropanoyloxy)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]oxy-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 902.05 g/mol, XLogP of 3.81, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminopropanoyloxy)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-3-phenylpropanoyl]oxy-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 57411089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).