4-O-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethyl] 1-O-(2-methoxyethyl) (2S)-2-aminobutanedioate

C52H66N2O20 — CID 10510443

About 4-O-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethyl] 1-O-(2-methoxyethyl) (2S)-2-aminobutanedioate

4-O-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethyl] 1-O-(2-methoxyethyl) (2S)-2-aminobutanedioate (PubChem CID 10510443) has the molecular formula C52H66N2O20 and a molecular weight of 1039.09 g/mol. Its IUPAC name is 4-O-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethyl] 1-O-(2-methoxyethyl) (2S)-2-aminobutanedioate.

Molecular Properties

• Compound Name: 4-O-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethyl] 1-O-(2-methoxyethyl) (2S)-2-aminobutanedioate
• PubChem CID: 10510443
• Molecular Formula: C52H66N2O20
• Molecular Weight: 1039.09 g/mol
• Exact Mass: 1038.42
• IUPAC Name: 4-O-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethyl] 1-O-(2-methoxyethyl) (2S)-2-aminobutanedioate
• SMILES: COCCOC(=O)[C@@H](N)CC(=O)OCC(=O)O[C@@H](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](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C52H66N2O20/c1-27-32(70-46(63)40(38(29-16-12-10-13-17-29)54-47(64)74-48(3,4)5)71-36(58)25-68-35(57)22-31(53)45(62)67-21-20-66-9)24-52(65)43(72-44(61)30-18-14-11-15-19-30)41-50(8,42(60)39(59)37(27)49(52,6)7)33(56)23-34-51(41,26-69-34)73-28(2)55/h10-19,31-34,38-41,43,56,59,65H,20-26,53H2,1-9H3,(H,54,64)/t31-,32-,33-,34+,38-,39+,40+,41-,43-,50+,51-,52+/m0/s1
• InChIKey: TVGBWBWMKVJKNV-GYOJVXMHSA-N
• XLogP: 2.26
• TPSA: 318.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.09
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethyl] 1-O-(2-methoxyethyl) (2S)-2-aminobutanedioate?

The IUPAC name of 4-O-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethyl] 1-O-(2-methoxyethyl) (2S)-2-aminobutanedioate (CID 10510443) is 4-O-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethyl] 1-O-(2-methoxyethyl) (2S)-2-aminobutanedioate.

What is the SMILES notation for 4-O-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethyl] 1-O-(2-methoxyethyl) (2S)-2-aminobutanedioate?

The canonical SMILES for 4-O-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethyl] 1-O-(2-methoxyethyl) (2S)-2-aminobutanedioate is COCCOC(=O)[C@@H](N)CC(=O)OCC(=O)O[C@@H](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](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of 4-O-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethyl] 1-O-(2-methoxyethyl) (2S)-2-aminobutanedioate?

The InChIKey is TVGBWBWMKVJKNV-GYOJVXMHSA-N. The full InChI is InChI=1S/C52H66N2O20/c1-27-32(70-46(63)40(38(29-16-12-10-13-17-29)54-47(64)74-48(3,4)5)71-36(58)25-68-35(57)22-31(53)45(62)67-21-20-66-9)24-52(65)43(72-44(61)30-18-14-11-15-19-30)41-50(8,42(60)39(59)37(27)49(52,6)7)33(56)23-34-51(41,26-69-34)73-28(2)55/h10-19,31-34,38-41,43,56,59,65H,20-26,53H2,1-9H3,(H,54,64)/t31-,32-,33-,34+,38-,39+,40+,41-,43-,50+,51-,52+/m0/s1.

What are the key properties of 4-O-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethyl] 1-O-(2-methoxyethyl) (2S)-2-aminobutanedioate?

4-O-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethyl] 1-O-(2-methoxyethyl) (2S)-2-aminobutanedioate has a molecular weight of 1039.09 g/mol, XLogP of 2.26, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethyl] 1-O-(2-methoxyethyl) (2S)-2-aminobutanedioate is sourced from PubChem (CID 10510443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).