[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-[[(E)-but-2-enoxy]carbonylamino]-3-(furan-2-yl)-2-hydroxypropanoate

C34H45NO14 — CID 59058390

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-[[(E)-but-2-enoxy]carbonylamino]-3-(furan-2-yl)-2-hydroxypropanoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-[[(E)-but-2-enoxy]carbonylamino]-3-(furan-2-yl)-2-hydroxypropanoate (PubChem CID 59058390) has the molecular formula C34H45NO14 and a molecular weight of 691.73 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-[[(E)-but-2-enoxy]carbonylamino]-3-(furan-2-yl)-2-hydroxypropanoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-[[(E)-but-2-enoxy]carbonylamino]-3-(furan-2-yl)-2-hydroxypropanoate
• PubChem CID: 59058390
• Molecular Formula: C34H45NO14
• Molecular Weight: 691.73 g/mol
• Exact Mass: 691.28
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-[[(E)-but-2-enoxy]carbonylamino]-3-(furan-2-yl)-2-hydroxypropanoate
• SMILES: C/C=C/COC(=O)N[C@@H](c1ccco1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C
• InChI: InChI=1S/C34H45NO14/c1-7-8-11-46-30(42)35-23(18-10-9-12-45-18)25(39)29(41)49-19-14-34(44)28(48-17(3)36)26-32(6,20(37)13-21-33(26,43)15-47-21)27(40)24(38)22(16(19)2)31(34,4)5/h7-10,12,19-21,23-26,28,37-39,43-44H,11,13-15H2,1-6H3,(H,35,42)/b8-7+/t19-,20-,21+,23-,24+,25+,26-,28-,32+,33-,34+/m0/s1
• InChIKey: QMSCYRUZFGCFLP-IXMWHAGPSA-N
• XLogP: 0.77
• TPSA: 231.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.73
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	6
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 [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-[[(E)-but-2-enoxy]carbonylamino]-3-(furan-2-yl)-2-hydroxypropanoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-[[(E)-but-2-enoxy]carbonylamino]-3-(furan-2-yl)-2-hydroxypropanoate (CID 59058390) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-[[(E)-but-2-enoxy]carbonylamino]-3-(furan-2-yl)-2-hydroxypropanoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-[[(E)-but-2-enoxy]carbonylamino]-3-(furan-2-yl)-2-hydroxypropanoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-[[(E)-but-2-enoxy]carbonylamino]-3-(furan-2-yl)-2-hydroxypropanoate is C/C=C/COC(=O)N[C@@H](c1ccco1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-[[(E)-but-2-enoxy]carbonylamino]-3-(furan-2-yl)-2-hydroxypropanoate?

The InChIKey is QMSCYRUZFGCFLP-IXMWHAGPSA-N. The full InChI is InChI=1S/C34H45NO14/c1-7-8-11-46-30(42)35-23(18-10-9-12-45-18)25(39)29(41)49-19-14-34(44)28(48-17(3)36)26-32(6,20(37)13-21-33(26,43)15-47-21)27(40)24(38)22(16(19)2)31(34,4)5/h7-10,12,19-21,23-26,28,37-39,43-44H,11,13-15H2,1-6H3,(H,35,42)/b8-7+/t19-,20-,21+,23-,24+,25+,26-,28-,32+,33-,34+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-[[(E)-but-2-enoxy]carbonylamino]-3-(furan-2-yl)-2-hydroxypropanoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-[[(E)-but-2-enoxy]carbonylamino]-3-(furan-2-yl)-2-hydroxypropanoate has a molecular weight of 691.73 g/mol, XLogP of 0.77, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-[[(E)-but-2-enoxy]carbonylamino]-3-(furan-2-yl)-2-hydroxypropanoate is sourced from PubChem (CID 59058390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).