[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(furan-3-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C44H57NO15 — CID 168736554

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(furan-3-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(furan-3-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 168736554) has the molecular formula C44H57NO15 and a molecular weight of 839.93 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(furan-3-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(furan-3-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 168736554
• Molecular Formula: C44H57NO15
• Molecular Weight: 839.93 g/mol
• Exact Mass: 839.37
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(furan-3-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OCc3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccoc4)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C
• InChI: InChI=1S/C44H57NO15/c1-10-30(47)58-28-18-29-43(22-56-29,59-24(3)46)35-37(55-20-25-14-12-11-13-15-25)44(53)19-27(23(2)31(41(44,7)8)33(48)36(50)42(28,35)9)57-38(51)34(49)32(26-16-17-54-21-26)45-39(52)60-40(4,5)6/h11-17,21,27-29,32-35,37,48-49,53H,10,18-20,22H2,1-9H3,(H,45,52)/t27-,28-,29+,32-,33+,34+,35-,37-,42+,43-,44+/m0/s1
• InChIKey: ZUGAIBWADOBDNU-WZVPYQMASA-N
• XLogP: 4.17
• TPSA: 226.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.93
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
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,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(furan-3-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(furan-3-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 168736554) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(furan-3-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(furan-3-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(furan-3-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OCc3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccoc4)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(furan-3-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is ZUGAIBWADOBDNU-WZVPYQMASA-N. The full InChI is InChI=1S/C44H57NO15/c1-10-30(47)58-28-18-29-43(22-56-29,59-24(3)46)35-37(55-20-25-14-12-11-13-15-25)44(53)19-27(23(2)31(41(44,7)8)33(48)36(50)42(28,35)9)57-38(51)34(49)32(26-16-17-54-21-26)45-39(52)60-40(4,5)6/h11-17,21,27-29,32-35,37,48-49,53H,10,18-20,22H2,1-9H3,(H,45,52)/t27-,28-,29+,32-,33+,34+,35-,37-,42+,43-,44+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(furan-3-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(furan-3-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 839.93 g/mol, XLogP of 4.17, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenylmethoxy-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-(furan-3-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 168736554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).