[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;3-(methylamino)propanoic acid

C51H62N2O13 — CID 91394660

About [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;3-(methylamino)propanoic acid

[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;3-(methylamino)propanoic acid (PubChem CID 91394660) has the molecular formula C51H62N2O13 and a molecular weight of 911.06 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;3-(methylamino)propanoic acid.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;3-(methylamino)propanoic acid
• PubChem CID: 91394660
• Molecular Formula: C51H62N2O13
• Molecular Weight: 911.06 g/mol
• Exact Mass: 910.43
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;3-(methylamino)propanoic acid
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](C)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.CNCCC(=O)O
• InChI: InChI=1S/C47H53NO11.C4H9NO2/c1-26-23-34-46(25-56-34,59-29(4)49)38-40(58-43(54)32-21-15-10-16-22-32)47(55)24-33(27(2)35(44(47,5)6)37(50)39(51)45(26,38)7)57-42(53)28(3)36(30-17-11-8-12-18-30)48-41(52)31-19-13-9-14-20-31;1-5-3-2-4(6)7/h8-22,26,28,33-34,36-38,40,50,55H,23-25H2,1-7H3,(H,48,52);5H,2-3H2,1H3,(H,6,7)/t26-,28+,33-,34+,36+,37+,38-,40-,45+,46-,47+;/m0./s1
• InChIKey: OQHXAMCZMZJTHO-RCLRBNFUSA-N
• XLogP: 5.40
• TPSA: 224.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.06
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;3-(methylamino)propanoic acid?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;3-(methylamino)propanoic acid (CID 91394660) is [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;3-(methylamino)propanoic acid.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;3-(methylamino)propanoic acid?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;3-(methylamino)propanoic acid is CC(=O)O[C@@]12CO[C@@H]1C[C@H](C)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.CNCCC(=O)O.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;3-(methylamino)propanoic acid?

The InChIKey is OQHXAMCZMZJTHO-RCLRBNFUSA-N. The full InChI is InChI=1S/C47H53NO11.C4H9NO2/c1-26-23-34-46(25-56-34,59-29(4)49)38-40(58-43(54)32-21-15-10-16-22-32)47(55)24-33(27(2)35(44(47,5)6)37(50)39(51)45(26,38)7)57-42(53)28(3)36(30-17-11-8-12-18-30)48-41(52)31-19-13-9-14-20-31;1-5-3-2-4(6)7/h8-22,26,28,33-34,36-38,40,50,55H,23-25H2,1-7H3,(H,48,52);5H,2-3H2,1H3,(H,6,7)/t26-,28+,33-,34+,36+,37+,38-,40-,45+,46-,47+;/m0./s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;3-(methylamino)propanoic acid?

[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;3-(methylamino)propanoic acid has a molecular weight of 911.06 g/mol, XLogP of 5.40, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;3-(methylamino)propanoic acid is sourced from PubChem (CID 91394660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).