[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-2-[(R)-benzamido(phenyl)methyl]butanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methylamino)propanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C53H62N2O14 — CID 58730228

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-2-[(R)-benzamido(phenyl)methyl]butanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methylamino)propanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-2-[(R)-benzamido(phenyl)methyl]butanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methylamino)propanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 58730228) has the molecular formula C53H62N2O14 and a molecular weight of 951.08 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-2-[(R)-benzamido(phenyl)methyl]butanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methylamino)propanoyloxy]-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,12R,15S)-4,12-diacetyloxy-15-[(2R)-2-[(R)-benzamido(phenyl)methyl]butanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methylamino)propanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 58730228
• Molecular Formula: C53H62N2O14
• Molecular Weight: 951.08 g/mol
• Exact Mass: 950.42
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-2-[(R)-benzamido(phenyl)methyl]butanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methylamino)propanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC[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(=O)CCNC)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C53H62N2O14/c1-9-36(42(33-19-13-10-14-20-33)55-47(60)34-21-15-11-16-22-34)49(62)66-37-28-53(63)46(68-48(61)35-23-17-12-18-24-35)44-51(7,45(59)43(65-31(3)56)41(30(37)2)50(53,5)6)38(67-40(58)25-26-54-8)27-39-52(44,29-64-39)69-32(4)57/h10-24,36-39,42-44,46,54,63H,9,25-29H2,1-8H3,(H,55,60)/t36-,37+,38+,39-,42+,43-,44+,46+,51-,52+,53-/m1/s1
• InChIKey: IIRYCLBMDJREDD-HWXGQUQOSA-N
• XLogP: 5.56
• TPSA: 219.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.08
LogP ≤ 5	5.56
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-2-[(R)-benzamido(phenyl)methyl]butanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methylamino)propanoyloxy]-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,12R,15S)-4,12-diacetyloxy-15-[(2R)-2-[(R)-benzamido(phenyl)methyl]butanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methylamino)propanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 58730228) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-2-[(R)-benzamido(phenyl)methyl]butanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methylamino)propanoyloxy]-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,12R,15S)-4,12-diacetyloxy-15-[(2R)-2-[(R)-benzamido(phenyl)methyl]butanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methylamino)propanoyloxy]-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,12R,15S)-4,12-diacetyloxy-15-[(2R)-2-[(R)-benzamido(phenyl)methyl]butanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methylamino)propanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC[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(=O)CCNC)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-2-[(R)-benzamido(phenyl)methyl]butanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methylamino)propanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is IIRYCLBMDJREDD-HWXGQUQOSA-N. The full InChI is InChI=1S/C53H62N2O14/c1-9-36(42(33-19-13-10-14-20-33)55-47(60)34-21-15-11-16-22-34)49(62)66-37-28-53(63)46(68-48(61)35-23-17-12-18-24-35)44-51(7,45(59)43(65-31(3)56)41(30(37)2)50(53,5)6)38(67-40(58)25-26-54-8)27-39-52(44,29-64-39)69-32(4)57/h10-24,36-39,42-44,46,54,63H,9,25-29H2,1-8H3,(H,55,60)/t36-,37+,38+,39-,42+,43-,44+,46+,51-,52+,53-/m1/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-2-[(R)-benzamido(phenyl)methyl]butanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methylamino)propanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-2-[(R)-benzamido(phenyl)methyl]butanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methylamino)propanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 951.08 g/mol, XLogP of 5.56, 15 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,12R,15S)-4,12-diacetyloxy-15-[(2R)-2-[(R)-benzamido(phenyl)methyl]butanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-9-[3-(methylamino)propanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 58730228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).