(2S)-4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-2-hydroxy-4-oxobutanoate

C52H56NO17- — CID 59205509

About (2S)-4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-2-hydroxy-4-oxobutanoate

(2S)-4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-2-hydroxy-4-oxobutanoate (PubChem CID 59205509) has the molecular formula C52H56NO17- and a molecular weight of 967.01 g/mol. Its IUPAC name is (2S)-4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-2-hydroxy-4-oxobutanoate.

Molecular Properties

• Compound Name: (2S)-4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-2-hydroxy-4-oxobutanoate
• PubChem CID: 59205509
• Molecular Formula: C52H56NO17-
• Molecular Weight: 967.01 g/mol
• Exact Mass: 966.36
• IUPAC Name: (2S)-4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-2-hydroxy-4-oxobutanoate
• SMILES: CC(=O)C[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)C[C@H](O)C(=O)[O-])[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C52H57NO17/c1-27(54)22-33-39-28(2)35(67-48(64)41(68-38(58)23-34(56)46(61)62)40(30-16-10-7-11-17-30)53-45(60)31-18-12-8-13-19-31)25-52(65,49(39,4)5)44(69-47(63)32-20-14-9-15-21-32)42-50(6,43(33)59)36(57)24-37-51(42,26-66-37)70-29(3)55/h7-21,33-37,40-42,44,56-57,65H,22-26H2,1-6H3,(H,53,60)(H,61,62)/p-1/t33-,34+,35+,36+,37-,40+,41-,42+,44+,50-,51+,52-/m1/s1
• InChIKey: XKQOOWGDWDYWQS-YVENNLJUSA-M
• XLogP: 2.45
• TPSA: 278.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.01
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 (2S)-4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-2-hydroxy-4-oxobutanoate?

The IUPAC name of (2S)-4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-2-hydroxy-4-oxobutanoate (CID 59205509) is (2S)-4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-2-hydroxy-4-oxobutanoate.

What is the SMILES notation for (2S)-4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-2-hydroxy-4-oxobutanoate?

The canonical SMILES for (2S)-4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-2-hydroxy-4-oxobutanoate is CC(=O)C[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)C[C@H](O)C(=O)[O-])[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.

What is the InChIKey of (2S)-4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-2-hydroxy-4-oxobutanoate?

The InChIKey is XKQOOWGDWDYWQS-YVENNLJUSA-M. The full InChI is InChI=1S/C52H57NO17/c1-27(54)22-33-39-28(2)35(67-48(64)41(68-38(58)23-34(56)46(61)62)40(30-16-10-7-11-17-30)53-45(60)31-18-12-8-13-19-31)25-52(65,49(39,4)5)44(69-47(63)32-20-14-9-15-21-32)42-50(6,43(33)59)36(57)24-37-51(42,26-66-37)70-29(3)55/h7-21,33-37,40-42,44,56-57,65H,22-26H2,1-6H3,(H,53,60)(H,61,62)/p-1/t33-,34+,35+,36+,37-,40+,41-,42+,44+,50-,51+,52-/m1/s1.

What are the key properties of (2S)-4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-2-hydroxy-4-oxobutanoate?

(2S)-4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-2-hydroxy-4-oxobutanoate has a molecular weight of 967.01 g/mol, XLogP of 2.45, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-2-hydroxy-4-oxobutanoate is sourced from PubChem (CID 59205509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).