[(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C49H59NO8 — CID 163652501

About [(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 163652501) has the molecular formula C49H59NO8 and a molecular weight of 790.01 g/mol. Its IUPAC name is [(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 163652501
• Molecular Formula: C49H59NO8
• Molecular Weight: 790.01 g/mol
• Exact Mass: 789.42
• IUPAC Name: [(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1CC(C)C1(C)CC(C)C3=C(C)[C@@H](OC(=O)C(C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)CC(C)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
• InChI: InChI=1S/C49H59NO8/c1-29-26-47(8)30(2)25-38-49(28-55-38,58-33(5)51)41(47)42(57-45(54)36-23-17-12-18-24-36)48(9)27-37(31(3)39(29)46(48,6)7)56-44(53)32(4)40(34-19-13-10-14-20-34)50-43(52)35-21-15-11-16-22-35/h10-24,29-30,32,37-38,40-42H,25-28H2,1-9H3,(H,50,52)/t29?,30?,32?,37-,38+,40+,41-,42-,47?,48?,49-/m0/s1
• InChIKey: INKPSUSNURAGOT-BOPDEBLMSA-N
• XLogP: 9.09
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.01
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 163652501) is [(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1CC(C)C1(C)CC(C)C3=C(C)[C@@H](OC(=O)C(C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)CC(C)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.

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

The InChIKey is INKPSUSNURAGOT-BOPDEBLMSA-N. The full InChI is InChI=1S/C49H59NO8/c1-29-26-47(8)30(2)25-38-49(28-55-38,58-33(5)51)41(47)42(57-45(54)36-23-17-12-18-24-36)48(9)27-37(31(3)39(29)46(48,6)7)56-44(53)32(4)40(34-19-13-10-14-20-34)50-43(52)35-21-15-11-16-22-35/h10-24,29-30,32,37-38,40-42H,25-28H2,1-9H3,(H,50,52)/t29?,30?,32?,37-,38+,40+,41-,42-,47?,48?,49-/m0/s1.

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

[(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 790.01 g/mol, XLogP of 9.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,7R,15S)-4-acetyloxy-15-[(3R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 163652501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).