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

C52H71NO14 — CID 58371265

About [(1S,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-15-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxymethylamino]-3-phenylpropanoyl]oxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-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,7R,9S,10S,12S,15S)-4-acetyloxy-15-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxymethylamino]-3-phenylpropanoyl]oxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 58371265) has the molecular formula C52H71NO14 and a molecular weight of 934.13 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-15-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxymethylamino]-3-phenylpropanoyl]oxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-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,7R,9S,10S,12S,15S)-4-acetyloxy-15-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxymethylamino]-3-phenylpropanoyl]oxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 58371265
• Molecular Formula: C52H71NO14
• Molecular Weight: 934.13 g/mol
• Exact Mass: 933.49
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-15-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxymethylamino]-3-phenylpropanoyl]oxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CCCCCCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC)[C@@]3(C)C(=O)[C@H](CO)C(=C1C)C2(C)C)[C@@H](NCOC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C52H71NO14/c1-11-12-13-20-25-39(56)65-42(41(33-21-16-14-17-22-33)53-30-63-48(4,5)6)47(59)64-36-27-52(60)45(66-46(58)34-23-18-15-19-24-34)43-50(9,44(57)35(28-54)40(31(36)2)49(52,7)8)37(61-10)26-38-51(43,29-62-38)67-32(3)55/h14-19,21-24,35-38,41-43,45,53-54,60H,11-13,20,25-30H2,1-10H3/t35-,36+,37+,38-,41+,42-,43+,45+,50-,51+,52-/m1/s1
• InChIKey: ZTJIDSREECEECY-KARPSXCBSA-N
• XLogP: 6.52
• TPSA: 202.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.13
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,12S,15S)-4-acetyloxy-15-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxymethylamino]-3-phenylpropanoyl]oxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-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,7R,9S,10S,12S,15S)-4-acetyloxy-15-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxymethylamino]-3-phenylpropanoyl]oxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 58371265) is [(1S,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-15-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxymethylamino]-3-phenylpropanoyl]oxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-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,7R,9S,10S,12S,15S)-4-acetyloxy-15-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxymethylamino]-3-phenylpropanoyl]oxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-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,7R,9S,10S,12S,15S)-4-acetyloxy-15-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxymethylamino]-3-phenylpropanoyl]oxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCCCCCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC)[C@@]3(C)C(=O)[C@H](CO)C(=C1C)C2(C)C)[C@@H](NCOC(C)(C)C)c1ccccc1.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-15-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxymethylamino]-3-phenylpropanoyl]oxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-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 ZTJIDSREECEECY-KARPSXCBSA-N. The full InChI is InChI=1S/C52H71NO14/c1-11-12-13-20-25-39(56)65-42(41(33-21-16-14-17-22-33)53-30-63-48(4,5)6)47(59)64-36-27-52(60)45(66-46(58)34-23-18-15-19-24-34)43-50(9,44(57)35(28-54)40(31(36)2)49(52,7)8)37(61-10)26-38-51(43,29-62-38)67-32(3)55/h14-19,21-24,35-38,41-43,45,53-54,60H,11-13,20,25-30H2,1-10H3/t35-,36+,37+,38-,41+,42-,43+,45+,50-,51+,52-/m1/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-15-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxymethylamino]-3-phenylpropanoyl]oxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-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,7R,9S,10S,12S,15S)-4-acetyloxy-15-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxymethylamino]-3-phenylpropanoyl]oxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-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 934.13 g/mol, XLogP of 6.52, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12S,15S)-4-acetyloxy-15-[(2R,3S)-2-heptanoyloxy-3-[(2-methylpropan-2-yl)oxymethylamino]-3-phenylpropanoyl]oxy-1-hydroxy-12-(hydroxymethyl)-9-methoxy-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 58371265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).