[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C43H53NO14 — CID 70971036

About [(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 70971036) has the molecular formula C43H53NO14 and a molecular weight of 807.89 g/mol. Its IUPAC name is [(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-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,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 70971036
• Molecular Formula: C43H53NO14
• Molecular Weight: 807.89 g/mol
• Exact Mass: 807.35
• IUPAC Name: [(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CCCCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)CC1OC[C@]13OC(C)=O
• InChI: InChI=1S/C43H53NO14/c1-7-8-19-54-39(52)44-31(25-15-11-9-12-16-25)33(48)38(51)56-27-21-43(53)36(57-37(50)26-17-13-10-14-18-26)34-41(6,35(49)32(47)30(23(27)2)40(43,4)5)28(46)20-29-42(34,22-55-29)58-24(3)45/h9-18,27-29,31-34,36,46-48,53H,7-8,19-22H2,1-6H3,(H,44,52)/t27-,28-,29?,31-,32+,33+,34-,36-,41+,42-,43+/m0/s1
• InChIKey: PWEXYKHJWIZNCE-WZIUXRHISA-N
• XLogP: 3.26
• TPSA: 224.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.89
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-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,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 70971036) is [(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-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,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-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,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCCCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)CC1OC[C@]13OC(C)=O.

What is the InChIKey of [(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is PWEXYKHJWIZNCE-WZIUXRHISA-N. The full InChI is InChI=1S/C43H53NO14/c1-7-8-19-54-39(52)44-31(25-15-11-9-12-16-25)33(48)38(51)56-27-21-43(53)36(57-37(50)26-17-13-10-14-18-26)34-41(6,35(49)32(47)30(23(27)2)40(43,4)5)28(46)20-29-42(34,22-55-29)58-24(3)45/h9-18,27-29,31-34,36,46-48,53H,7-8,19-22H2,1-6H3,(H,44,52)/t27-,28-,29?,31-,32+,33+,34-,36-,41+,42-,43+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 807.89 g/mol, XLogP of 3.26, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 70971036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).