[(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C46H51NO12 — CID 15957458

About [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 15957458) has the molecular formula C46H51NO12 and a molecular weight of 809.91 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 15957458
• Molecular Formula: C46H51NO12
• Molecular Weight: 809.91 g/mol
• Exact Mass: 809.34
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)C1(C)C(=O)[C@H](OC(=O)CN(C)C)C3=C(C)[C@@H](OC(=O)/C=C/c4ccc5ccccc5c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
• InChI: InChI=1S/C46H51NO12/c1-26-32(56-35(50)20-18-28-17-19-29-13-11-12-16-31(29)21-28)23-46(54)41(58-42(53)30-14-9-8-10-15-30)39-44(5,33(49)22-34-45(39,25-55-34)59-27(2)48)40(52)38(37(26)43(46,3)4)57-36(51)24-47(6)7/h8-21,32-34,38-39,41,49,54H,22-25H2,1-7H3/b20-18+/t32-,33-,34+,38+,39-,41-,44?,45-,46+/m0/s1
• InChIKey: YOVNUYGXRMBFOY-DUGXMWLTSA-N
• XLogP: 4.61
• TPSA: 175.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.91
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 15957458) is [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)C1(C)C(=O)[C@H](OC(=O)CN(C)C)C3=C(C)[C@@H](OC(=O)/C=C/c4ccc5ccccc5c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is YOVNUYGXRMBFOY-DUGXMWLTSA-N. The full InChI is InChI=1S/C46H51NO12/c1-26-32(56-35(50)20-18-28-17-19-29-13-11-12-16-31(29)21-28)23-46(54)41(58-42(53)30-14-9-8-10-15-30)39-44(5,33(49)22-34-45(39,25-55-34)59-27(2)48)40(52)38(37(26)43(46,3)4)57-36(51)24-47(6)7/h8-21,32-34,38-39,41,49,54H,22-25H2,1-7H3/b20-18+/t32-,33-,34+,38+,39-,41-,44?,45-,46+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 809.91 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,12R,15S)-4-acetyloxy-12-[2-(dimethylamino)acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(E)-3-naphthalen-2-ylprop-2-enoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 15957458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).