[(2S,3S,4S,6S,9R,11S,12S,14R,17S)-17-acetyloxy-4,9,12-trihydroxy-6-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,7,11-trimethyl-10-oxo-15-oxapentacyclo[9.6.0.02,4.03,8.014,17]heptadec-7-en-2-yl] benzoate

C42H49NO14 — CID 67967845

About [(2S,3S,4S,6S,9R,11S,12S,14R,17S)-17-acetyloxy-4,9,12-trihydroxy-6-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,7,11-trimethyl-10-oxo-15-oxapentacyclo[9.6.0.02,4.03,8.014,17]heptadec-7-en-2-yl] benzoate

[(2S,3S,4S,6S,9R,11S,12S,14R,17S)-17-acetyloxy-4,9,12-trihydroxy-6-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,7,11-trimethyl-10-oxo-15-oxapentacyclo[9.6.0.02,4.03,8.014,17]heptadec-7-en-2-yl] benzoate (PubChem CID 67967845) has the molecular formula C42H49NO14 and a molecular weight of 791.85 g/mol. Its IUPAC name is [(2S,3S,4S,6S,9R,11S,12S,14R,17S)-17-acetyloxy-4,9,12-trihydroxy-6-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,7,11-trimethyl-10-oxo-15-oxapentacyclo[9.6.0.02,4.03,8.014,17]heptadec-7-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,6S,9R,11S,12S,14R,17S)-17-acetyloxy-4,9,12-trihydroxy-6-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,7,11-trimethyl-10-oxo-15-oxapentacyclo[9.6.0.02,4.03,8.014,17]heptadec-7-en-2-yl] benzoate
• PubChem CID: 67967845
• Molecular Formula: C42H49NO14
• Molecular Weight: 791.85 g/mol
• Exact Mass: 791.32
• IUPAC Name: [(2S,3S,4S,6S,9R,11S,12S,14R,17S)-17-acetyloxy-4,9,12-trihydroxy-6-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,7,11-trimethyl-10-oxo-15-oxapentacyclo[9.6.0.02,4.03,8.014,17]heptadec-7-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)C1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@]4(O)[C@@]3(C)[C@@]4(OC(=O)c3ccccc3)C12
• InChI: InChI=1S/C42H49NO14/c1-21-25(54-34(50)31(47)29(23-14-10-8-11-15-23)43-36(51)57-37(3,4)5)19-41(52)39(7)28(21)30(46)32(48)38(6)26(45)18-27-40(20-53-27,55-22(2)44)35(38)42(39,41)56-33(49)24-16-12-9-13-17-24/h8-17,25-27,29-31,35,45-47,52H,18-20H2,1-7H3,(H,43,51)/t25-,26-,27+,29-,30+,31+,35?,38?,39-,40-,41-,42-/m0/s1
• InChIKey: PKDVQLFFINNKET-PCWBOVJESA-N
• XLogP: 2.62
• TPSA: 224.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.85
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	5
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 [(2S,3S,4S,6S,9R,11S,12S,14R,17S)-17-acetyloxy-4,9,12-trihydroxy-6-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,7,11-trimethyl-10-oxo-15-oxapentacyclo[9.6.0.02,4.03,8.014,17]heptadec-7-en-2-yl] benzoate?

The IUPAC name of [(2S,3S,4S,6S,9R,11S,12S,14R,17S)-17-acetyloxy-4,9,12-trihydroxy-6-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,7,11-trimethyl-10-oxo-15-oxapentacyclo[9.6.0.02,4.03,8.014,17]heptadec-7-en-2-yl] benzoate (CID 67967845) is [(2S,3S,4S,6S,9R,11S,12S,14R,17S)-17-acetyloxy-4,9,12-trihydroxy-6-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,7,11-trimethyl-10-oxo-15-oxapentacyclo[9.6.0.02,4.03,8.014,17]heptadec-7-en-2-yl] benzoate.

What is the SMILES notation for [(2S,3S,4S,6S,9R,11S,12S,14R,17S)-17-acetyloxy-4,9,12-trihydroxy-6-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,7,11-trimethyl-10-oxo-15-oxapentacyclo[9.6.0.02,4.03,8.014,17]heptadec-7-en-2-yl] benzoate?

The canonical SMILES for [(2S,3S,4S,6S,9R,11S,12S,14R,17S)-17-acetyloxy-4,9,12-trihydroxy-6-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,7,11-trimethyl-10-oxo-15-oxapentacyclo[9.6.0.02,4.03,8.014,17]heptadec-7-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)C1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@]4(O)[C@@]3(C)[C@@]4(OC(=O)c3ccccc3)C12.

What is the InChIKey of [(2S,3S,4S,6S,9R,11S,12S,14R,17S)-17-acetyloxy-4,9,12-trihydroxy-6-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,7,11-trimethyl-10-oxo-15-oxapentacyclo[9.6.0.02,4.03,8.014,17]heptadec-7-en-2-yl] benzoate?

The InChIKey is PKDVQLFFINNKET-PCWBOVJESA-N. The full InChI is InChI=1S/C42H49NO14/c1-21-25(54-34(50)31(47)29(23-14-10-8-11-15-23)43-36(51)57-37(3,4)5)19-41(52)39(7)28(21)30(46)32(48)38(6)26(45)18-27-40(20-53-27,55-22(2)44)35(38)42(39,41)56-33(49)24-16-12-9-13-17-24/h8-17,25-27,29-31,35,45-47,52H,18-20H2,1-7H3,(H,43,51)/t25-,26-,27+,29-,30+,31+,35?,38?,39-,40-,41-,42-/m0/s1.

What are the key properties of [(2S,3S,4S,6S,9R,11S,12S,14R,17S)-17-acetyloxy-4,9,12-trihydroxy-6-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,7,11-trimethyl-10-oxo-15-oxapentacyclo[9.6.0.02,4.03,8.014,17]heptadec-7-en-2-yl] benzoate?

[(2S,3S,4S,6S,9R,11S,12S,14R,17S)-17-acetyloxy-4,9,12-trihydroxy-6-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,7,11-trimethyl-10-oxo-15-oxapentacyclo[9.6.0.02,4.03,8.014,17]heptadec-7-en-2-yl] benzoate has a molecular weight of 791.85 g/mol, XLogP of 2.62, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,6S,9R,11S,12S,14R,17S)-17-acetyloxy-4,9,12-trihydroxy-6-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,7,11-trimethyl-10-oxo-15-oxapentacyclo[9.6.0.02,4.03,8.014,17]heptadec-7-en-2-yl] benzoate is sourced from PubChem (CID 67967845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).