[(1S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-ethoxycarbonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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

C47H59NO15 — CID 159525097

About [(1S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-ethoxycarbonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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

[(1S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-ethoxycarbonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 (PubChem CID 159525097) has the molecular formula C47H59NO15 and a molecular weight of 877.98 g/mol. Its IUPAC name is [(1S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-ethoxycarbonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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.

Molecular Properties

• Compound Name: [(1S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-ethoxycarbonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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
• PubChem CID: 159525097
• Molecular Formula: C47H59NO15
• Molecular Weight: 877.98 g/mol
• Exact Mass: 877.39
• IUPAC Name: [(1S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-ethoxycarbonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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
• SMILES: CCOC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](C)CC1OC[C@]13OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C47H59NO15/c1-11-57-42(55)60-35(33(28-18-14-12-15-19-28)48-41(54)63-43(5,6)7)40(53)59-30-23-47(56)38(61-39(52)29-20-16-13-17-21-29)36-45(10,37(51)34(50)32(26(30)3)44(47,8)9)25(2)22-31-46(36,24-58-31)62-27(4)49/h12-21,25,30-31,33-36,38,50,56H,11,22-24H2,1-10H3,(H,48,54)/t25-,30-,31?,33-,34+,35+,36-,38?,45+,46-,47+/m0/s1
• InChIKey: FTHGMSNIVKGGTM-UOUQLNRRSA-N
• XLogP: 5.72
• TPSA: 219.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.98
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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,3R,4S,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-ethoxycarbonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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?

The IUPAC name of [(1S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-ethoxycarbonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 (CID 159525097) is [(1S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-ethoxycarbonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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.

What is the SMILES notation for [(1S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-ethoxycarbonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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?

The canonical SMILES for [(1S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-ethoxycarbonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 is CCOC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](C)CC1OC[C@]13OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of [(1S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-ethoxycarbonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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?

The InChIKey is FTHGMSNIVKGGTM-UOUQLNRRSA-N. The full InChI is InChI=1S/C47H59NO15/c1-11-57-42(55)60-35(33(28-18-14-12-15-19-28)48-41(54)63-43(5,6)7)40(53)59-30-23-47(56)38(61-39(52)29-20-16-13-17-21-29)36-45(10,37(51)34(50)32(26(30)3)44(47,8)9)25(2)22-31-46(36,24-58-31)62-27(4)49/h12-21,25,30-31,33-36,38,50,56H,11,22-24H2,1-10H3,(H,48,54)/t25-,30-,31?,33-,34+,35+,36-,38?,45+,46-,47+/m0/s1.

What are the key properties of [(1S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-ethoxycarbonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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?

[(1S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-ethoxycarbonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 has a molecular weight of 877.98 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4S,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-ethoxycarbonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 is sourced from PubChem (CID 159525097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).