[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3R)-3-benzamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate

C46H50N2O15 — CID 10102141

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3R)-3-benzamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3R)-3-benzamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate (PubChem CID 10102141) has the molecular formula C46H50N2O15 and a molecular weight of 870.90 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3R)-3-benzamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3R)-3-benzamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate
• PubChem CID: 10102141
• Molecular Formula: C46H50N2O15
• Molecular Weight: 870.90 g/mol
• Exact Mass: 870.32
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3R)-3-benzamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccco4)C(C)=C1C3(C)C)[C@]1(OC(=O)N3CC3)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C46H50N2O15/c1-24-29(61-41(55)34(51)33(28-17-12-20-58-28)47-39(53)26-13-8-6-9-14-26)22-46(57)38(62-40(54)27-15-10-7-11-16-27)36-44(5,37(52)35(60-25(2)49)32(24)43(46,3)4)30(50)21-31-45(36,23-59-31)63-42(56)48-18-19-48/h6-17,20,29-31,33-36,38,50-51,57H,18-19,21-23H2,1-5H3,(H,47,53)/t29-,30-,31+,33-,34+,35+,36-,38-,44+,45-,46+/m0/s1
• InChIKey: MYJKUKFKVGCCIL-FTCBEXCOSA-N
• XLogP: 3.22
• TPSA: 237.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.90
LogP ≤ 5	3.22
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3R)-3-benzamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3R)-3-benzamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate (CID 10102141) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3R)-3-benzamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3R)-3-benzamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3R)-3-benzamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccco4)C(C)=C1C3(C)C)[C@]1(OC(=O)N3CC3)CO[C@@H]1C[C@@H]2O.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3R)-3-benzamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate?

The InChIKey is MYJKUKFKVGCCIL-FTCBEXCOSA-N. The full InChI is InChI=1S/C46H50N2O15/c1-24-29(61-41(55)34(51)33(28-17-12-20-58-28)47-39(53)26-13-8-6-9-14-26)22-46(57)38(62-40(54)27-15-10-7-11-16-27)36-44(5,37(52)35(60-25(2)49)32(24)43(46,3)4)30(50)21-31-45(36,23-59-31)63-42(56)48-18-19-48/h6-17,20,29-31,33-36,38,50-51,57H,18-19,21-23H2,1-5H3,(H,47,53)/t29-,30-,31+,33-,34+,35+,36-,38-,44+,45-,46+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3R)-3-benzamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3R)-3-benzamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate has a molecular weight of 870.90 g/mol, XLogP of 3.22, 10 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)-12-acetyloxy-15-[(2R,3R)-3-benzamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate is sourced from PubChem (CID 10102141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).