4-[(1S,2R)-1-benzamido-3-[[(1S,2R,3S,4S,7R,9S,10S,12R,13R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoic acid

C51H57NO17 — CID 159794555

About 4-[(1S,2R)-1-benzamido-3-[[(1S,2R,3S,4S,7R,9S,10S,12R,13R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoic acid

4-[(1S,2R)-1-benzamido-3-[[(1S,2R,3S,4S,7R,9S,10S,12R,13R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 159794555) has the molecular formula C51H57NO17 and a molecular weight of 956.01 g/mol. Its IUPAC name is 4-[(1S,2R)-1-benzamido-3-[[(1S,2R,3S,4S,7R,9S,10S,12R,13R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(1S,2R)-1-benzamido-3-[[(1S,2R,3S,4S,7R,9S,10S,12R,13R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoic acid
• PubChem CID: 159794555
• Molecular Formula: C51H57NO17
• Molecular Weight: 956.01 g/mol
• Exact Mass: 955.36
• IUPAC Name: 4-[(1S,2R)-1-benzamido-3-[[(1S,2R,3S,4S,7R,9S,10S,12R,13R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoic acid
• SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)[C@@H]1C2(C)C
• InChI: InChI=1S/C51H57NO17/c1-27-33(66-47(62)41(67-37(58)23-22-36(56)57)39(30-16-10-7-11-17-30)52-45(60)31-18-12-8-13-19-31)25-51(63)44(68-46(61)32-20-14-9-15-21-32)42-49(6,34(55)24-35-50(42,26-64-35)69-29(3)54)43(59)40(65-28(2)53)38(27)48(51,4)5/h7-21,27,33-35,38-42,44,55,63H,22-26H2,1-6H3,(H,52,60)(H,56,57)/t27?,33-,34-,35+,38-,39-,40+,41+,42+,44+,49+,50-,51+/m0/s1
• InChIKey: NIZRTAAPFXOITO-PKONCNMASA-N
• XLogP: 4.09
• TPSA: 264.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.01
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
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-[(1S,2R)-1-benzamido-3-[[(1S,2R,3S,4S,7R,9S,10S,12R,13R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(1S,2R)-1-benzamido-3-[[(1S,2R,3S,4S,7R,9S,10S,12R,13R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoic acid (CID 159794555) is 4-[(1S,2R)-1-benzamido-3-[[(1S,2R,3S,4S,7R,9S,10S,12R,13R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoic acid.

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

The canonical SMILES for 4-[(1S,2R)-1-benzamido-3-[[(1S,2R,3S,4S,7R,9S,10S,12R,13R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoic acid is CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)[C@@H]1C2(C)C.

What is the InChIKey of 4-[(1S,2R)-1-benzamido-3-[[(1S,2R,3S,4S,7R,9S,10S,12R,13R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoic acid?

The InChIKey is NIZRTAAPFXOITO-PKONCNMASA-N. The full InChI is InChI=1S/C51H57NO17/c1-27-33(66-47(62)41(67-37(58)23-22-36(56)57)39(30-16-10-7-11-17-30)52-45(60)31-18-12-8-13-19-31)25-51(63)44(68-46(61)32-20-14-9-15-21-32)42-49(6,34(55)24-35-50(42,26-64-35)69-29(3)54)43(59)40(65-28(2)53)38(27)48(51,4)5/h7-21,27,33-35,38-42,44,55,63H,22-26H2,1-6H3,(H,52,60)(H,56,57)/t27?,33-,34-,35+,38-,39-,40+,41+,42+,44+,49+,50-,51+/m0/s1.

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

4-[(1S,2R)-1-benzamido-3-[[(1S,2R,3S,4S,7R,9S,10S,12R,13R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 956.01 g/mol, XLogP of 4.09, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,2R)-1-benzamido-3-[[(1S,2R,3S,4S,7R,9S,10S,12R,13R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 159794555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).