[(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C45H51NO12 — CID 44591144

About [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 44591144) has the molecular formula C45H51NO12 and a molecular weight of 797.90 g/mol. Its IUPAC name is [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 44591144
• Molecular Formula: C45H51NO12
• Molecular Weight: 797.90 g/mol
• Exact Mass: 797.34
• IUPAC Name: [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@@H]2C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C([C@@H](O)[C@@H]1O)C2(C)C
• InChI: InChI=1S/C45H51NO12/c1-24-30(56-42(54)36(50)34(26-15-9-6-10-16-26)46-40(52)27-17-11-7-12-18-27)21-29-37(57-41(53)28-19-13-8-14-20-28)38-44(5,39(51)35(49)33(24)43(29,3)4)31(48)22-32-45(38,23-55-32)58-25(2)47/h6-20,29-32,34-39,48-51H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31-,32+,34-,35+,36+,37+,38-,39-,44+,45-/m0/s1
• InChIKey: SDBVAHKGCRQVSJ-PKQKHKTQSA-N
• XLogP: 3.84
• TPSA: 198.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.90
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 44591144) is [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

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

The canonical SMILES for [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@@H]2C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C([C@@H](O)[C@@H]1O)C2(C)C.

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

The InChIKey is SDBVAHKGCRQVSJ-PKQKHKTQSA-N. The full InChI is InChI=1S/C45H51NO12/c1-24-30(56-42(54)36(50)34(26-15-9-6-10-16-26)46-40(52)27-17-11-7-12-18-27)21-29-37(57-41(53)28-19-13-8-14-20-28)38-44(5,39(51)35(49)33(24)43(29,3)4)31(48)22-32-45(38,23-55-32)58-25(2)47/h6-20,29-32,34-39,48-51H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31-,32+,34-,35+,36+,37+,38-,39-,44+,45-/m0/s1.

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

[(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 797.90 g/mol, XLogP of 3.84, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9,11,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 44591144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).