[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-amino-2-benzoyloxy-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C48H53NO13 — CID 58607884

About [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-amino-2-benzoyloxy-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-amino-2-benzoyloxy-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 58607884) has the molecular formula C48H53NO13 and a molecular weight of 851.95 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-amino-2-benzoyloxy-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-amino-2-benzoyloxy-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 58607884
• Molecular Formula: C48H53NO13
• Molecular Weight: 851.95 g/mol
• Exact Mass: 851.35
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-amino-2-benzoyloxy-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)C(OC(=O)c4ccccc4)[C@@H](N)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2C
• InChI: InChI=1S/C48H53NO13/c1-26-23-34-47(25-57-34,62-29(4)51)39-41(61-43(54)32-21-15-10-16-22-32)48(56)24-33(27(2)35(45(48,5)6)37(58-28(3)50)40(52)46(26,39)7)59-44(55)38(36(49)30-17-11-8-12-18-30)60-42(53)31-19-13-9-14-20-31/h8-22,26,33-34,36-39,41,56H,23-25,49H2,1-7H3/t26-,33?,34+,36-,37+,38?,39-,41-,46+,47-,48+/m0/s1
• InChIKey: XUHUGFKGAGKFRX-NZJUDXKMSA-N
• XLogP: 5.40
• TPSA: 204.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.95
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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)-4,12-diacetyloxy-15-[(3S)-3-amino-2-benzoyloxy-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-amino-2-benzoyloxy-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 58607884) is [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-amino-2-benzoyloxy-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

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

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-amino-2-benzoyloxy-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)C(OC(=O)c4ccccc4)[C@@H](N)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2C.

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

The InChIKey is XUHUGFKGAGKFRX-NZJUDXKMSA-N. The full InChI is InChI=1S/C48H53NO13/c1-26-23-34-47(25-57-34,62-29(4)51)39-41(61-43(54)32-21-15-10-16-22-32)48(56)24-33(27(2)35(45(48,5)6)37(58-28(3)50)40(52)46(26,39)7)59-44(55)38(36(49)30-17-11-8-12-18-30)60-42(53)31-19-13-9-14-20-31/h8-22,26,33-34,36-39,41,56H,23-25,49H2,1-7H3/t26-,33?,34+,36-,37+,38?,39-,41-,46+,47-,48+/m0/s1.

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

[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-amino-2-benzoyloxy-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 851.95 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(3S)-3-amino-2-benzoyloxy-3-phenylpropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 58607884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).