[(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-phenylbutanoyl]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

C44H52O13 — CID 58810772

About [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-phenylbutanoyl]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-[(2R,3S)-2-acetyloxy-3-phenylbutanoyl]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 58810772) has the molecular formula C44H52O13 and a molecular weight of 788.89 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-phenylbutanoyl]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-[(2R,3S)-2-acetyloxy-3-phenylbutanoyl]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: 58810772
• Molecular Formula: C44H52O13
• Molecular Weight: 788.89 g/mol
• Exact Mass: 788.34
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-phenylbutanoyl]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@H](OC(C)=O)[C@@H](C)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2C
• InChI: InChI=1S/C44H52O13/c1-23-20-32-43(22-52-32,57-28(6)47)36-38(56-39(49)30-18-14-11-15-19-30)44(51)21-31(55-40(50)34(53-26(4)45)24(2)29-16-12-10-13-17-29)25(3)33(41(44,7)8)35(54-27(5)46)37(48)42(23,36)9/h10-19,23-24,31-32,34-36,38,51H,20-22H2,1-9H3/t23-,24-,31?,32+,34+,35+,36-,38-,42+,43-,44+/m0/s1
• InChIKey: XLMOUXNPUZWYSR-MNGKGLGPSA-N
• XLogP: 5.21
• TPSA: 178.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.89
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
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)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-phenylbutanoyl]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-[(2R,3S)-2-acetyloxy-3-phenylbutanoyl]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 58810772) is [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-phenylbutanoyl]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-[(2R,3S)-2-acetyloxy-3-phenylbutanoyl]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-[(2R,3S)-2-acetyloxy-3-phenylbutanoyl]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@H](OC(C)=O)[C@@H](C)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-[(2R,3S)-2-acetyloxy-3-phenylbutanoyl]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 XLMOUXNPUZWYSR-MNGKGLGPSA-N. The full InChI is InChI=1S/C44H52O13/c1-23-20-32-43(22-52-32,57-28(6)47)36-38(56-39(49)30-18-14-11-15-19-30)44(51)21-31(55-40(50)34(53-26(4)45)24(2)29-16-12-10-13-17-29)25(3)33(41(44,7)8)35(54-27(5)46)37(48)42(23,36)9/h10-19,23-24,31-32,34-36,38,51H,20-22H2,1-9H3/t23-,24-,31?,32+,34+,35+,36-,38-,42+,43-,44+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10R,12R)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-phenylbutanoyl]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-[(2R,3S)-2-acetyloxy-3-phenylbutanoyl]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 788.89 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 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)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-phenylbutanoyl]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 58810772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).