[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-[2-(3-methyl-2-oxobutyl)sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C53H69NO15S — CID 176855626

About [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-[2-(3-methyl-2-oxobutyl)sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-[2-(3-methyl-2-oxobutyl)sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 176855626) has the molecular formula C53H69NO15S and a molecular weight of 992.19 g/mol. Its IUPAC name is [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-[2-(3-methyl-2-oxobutyl)sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-[2-(3-methyl-2-oxobutyl)sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
• PubChem CID: 176855626
• Molecular Formula: C53H69NO15S
• Molecular Weight: 992.19 g/mol
• Exact Mass: 991.44
• IUPAC Name: [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-[2-(3-methyl-2-oxobutyl)sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
• SMILES: CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](CC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)CSCC(=O)C(C)C)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
• InChI: InChI=1S/C53H69NO15S/c1-29(2)36(57)26-70-27-40(58)67-44(42(33-21-17-14-18-22-33)54-48(61)69-49(5,6)7)47(60)66-37-25-53(62)34(23-35(56)32-19-15-13-16-20-32)45-51(10,46(59)43(64-12)41(30(37)3)50(53,8)9)38(63-11)24-39-52(45,28-65-39)68-31(4)55/h13-22,29,34,37-39,42-45,62H,23-28H2,1-12H3,(H,54,61)/t34-,37-,38-,39+,42-,43+,44+,45-,51+,52-,53+/m0/s1
• InChIKey: OHRMGGQQGCBWTA-CGMMGZBESA-N
• XLogP: 6.74
• TPSA: 216.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.19
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-[2-(3-methyl-2-oxobutyl)sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The IUPAC name of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-[2-(3-methyl-2-oxobutyl)sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 176855626) is [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-[2-(3-methyl-2-oxobutyl)sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

What is the SMILES notation for [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-[2-(3-methyl-2-oxobutyl)sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The canonical SMILES for [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-[2-(3-methyl-2-oxobutyl)sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](CC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(=O)CSCC(=O)C(C)C)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.

What is the InChIKey of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-[2-(3-methyl-2-oxobutyl)sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The InChIKey is OHRMGGQQGCBWTA-CGMMGZBESA-N. The full InChI is InChI=1S/C53H69NO15S/c1-29(2)36(57)26-70-27-40(58)67-44(42(33-21-17-14-18-22-33)54-48(61)69-49(5,6)7)47(60)66-37-25-53(62)34(23-35(56)32-19-15-13-16-20-32)45-51(10,46(59)43(64-12)41(30(37)3)50(53,8)9)38(63-11)24-39-52(45,28-65-39)68-31(4)55/h13-22,29,34,37-39,42-45,62H,23-28H2,1-12H3,(H,54,61)/t34-,37-,38-,39+,42-,43+,44+,45-,51+,52-,53+/m0/s1.

What are the key properties of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-[2-(3-methyl-2-oxobutyl)sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-[2-(3-methyl-2-oxobutyl)sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 992.19 g/mol, XLogP of 6.74, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-[2-(3-methyl-2-oxobutyl)sulfanylacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 176855626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).