4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-2-benzoyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-12-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-4-oxobutanoic acid

C47H57NO17 — CID 123546458

About 4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-2-benzoyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-12-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-4-oxobutanoic acid

4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-2-benzoyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-12-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-4-oxobutanoic acid (PubChem CID 123546458) has the molecular formula C47H57NO17 and a molecular weight of 907.96 g/mol. Its IUPAC name is 4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-2-benzoyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-12-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-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-2-benzoyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-12-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-4-oxobutanoic acid
• PubChem CID: 123546458
• Molecular Formula: C47H57NO17
• Molecular Weight: 907.96 g/mol
• Exact Mass: 907.36
• IUPAC Name: 4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-2-benzoyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-12-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-4-oxobutanoic acid
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)CCC(=O)O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
• InChI: InChI=1S/C47H57NO17/c1-24-28(61-41(57)36(62-32(53)20-19-31(51)52)34(26-15-11-9-12-16-26)48-42(58)65-43(3,4)5)22-47(59)39(63-40(56)27-17-13-10-14-18-27)37-45(8,38(55)35(54)33(24)44(47,6)7)29(50)21-30-46(37,23-60-30)64-25(2)49/h9-18,28-30,34,36-39,50,55,59H,19-23H2,1-8H3,(H,48,58)(H,51,52)/t28-,29-,30+,34-,36+,37-,38?,39-,45+,46-,47+/m0/s1
• InChIKey: MXQPXPIFKWHPSM-ZGXXGYSQSA-N
• XLogP: 3.68
• TPSA: 267.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.96
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-2-benzoyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-12-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-4-oxobutanoic acid?

The IUPAC name of 4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-2-benzoyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-12-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-4-oxobutanoic acid (CID 123546458) is 4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-2-benzoyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-12-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-4-oxobutanoic acid.

What is the SMILES notation for 4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-2-benzoyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-12-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-4-oxobutanoic acid?

The canonical SMILES for 4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-2-benzoyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-12-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-4-oxobutanoic acid is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)CCC(=O)O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.

What is the InChIKey of 4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-2-benzoyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-12-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-4-oxobutanoic acid?

The InChIKey is MXQPXPIFKWHPSM-ZGXXGYSQSA-N. The full InChI is InChI=1S/C47H57NO17/c1-24-28(61-41(57)36(62-32(53)20-19-31(51)52)34(26-15-11-9-12-16-26)48-42(58)65-43(3,4)5)22-47(59)39(63-40(56)27-17-13-10-14-18-27)37-45(8,38(55)35(54)33(24)44(47,6)7)29(50)21-30-46(37,23-60-30)64-25(2)49/h9-18,28-30,34,36-39,50,55,59H,19-23H2,1-8H3,(H,48,58)(H,51,52)/t28-,29-,30+,34-,36+,37-,38?,39-,45+,46-,47+/m0/s1.

What are the key properties of 4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-2-benzoyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-12-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-4-oxobutanoic acid?

4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-2-benzoyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-12-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-4-oxobutanoic acid has a molecular weight of 907.96 g/mol, XLogP of 3.68, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-2-benzoyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-12-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-4-oxobutanoic acid is sourced from PubChem (CID 123546458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).