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

C46H51NO14 — CID 143482475

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

[(1S,2S,3R,4S,7R,9S,10S,12R,15S,17R)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,11-trihydroxy-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 143482475) has the molecular formula C46H51NO14 and a molecular weight of 841.91 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S,17R)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,11-trihydroxy-10,14,17-trimethyl-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,17R)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,11-trihydroxy-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 143482475
• Molecular Formula: C46H51NO14
• Molecular Weight: 841.91 g/mol
• Exact Mass: 841.33
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S,17R)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,11-trihydroxy-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C[C@](O)([C@@H]2C)[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](O)[C@@]2(C)C1O
• InChI: InChI=1S/C46H51NO14/c1-24-31(59-43(55)36(51)35(28-15-9-6-10-16-28)47-41(53)29-17-11-7-12-18-29)22-45(56)25(2)34(24)37(58-26(3)48)39(52)44(5)32(50)21-33-46(23-57-33,61-27(4)49)38(44)40(45)60-42(54)30-19-13-8-14-20-30/h6-20,25,31-33,35-40,50-52,56H,21-23H2,1-5H3,(H,47,53)/t25-,31+,32+,33-,35+,36-,37-,38+,39?,40+,44-,45+,46+/m1/s1
• InChIKey: KMXJTUFMDRCVPF-MLBBTYNMSA-N
• XLogP: 3.14
• TPSA: 224.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.91
LogP ≤ 5	3.14
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S,17R)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,11-trihydroxy-10,14,17-trimethyl-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,17R)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,11-trihydroxy-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 143482475) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S,17R)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,11-trihydroxy-10,14,17-trimethyl-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,17R)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,11-trihydroxy-10,14,17-trimethyl-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,17R)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,11-trihydroxy-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C[C@](O)([C@@H]2C)[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](O)[C@@]2(C)C1O.

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

The InChIKey is KMXJTUFMDRCVPF-MLBBTYNMSA-N. The full InChI is InChI=1S/C46H51NO14/c1-24-31(59-43(55)36(51)35(28-15-9-6-10-16-28)47-41(53)29-17-11-7-12-18-29)22-45(56)25(2)34(24)37(58-26(3)48)39(52)44(5)32(50)21-33-46(23-57-33,61-27(4)49)38(44)40(45)60-42(54)30-19-13-8-14-20-30/h6-20,25,31-33,35-40,50-52,56H,21-23H2,1-5H3,(H,47,53)/t25-,31+,32+,33-,35+,36-,37-,38+,39?,40+,44-,45+,46+/m1/s1.

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

[(1S,2S,3R,4S,7R,9S,10S,12R,15S,17R)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,11-trihydroxy-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 841.91 g/mol, XLogP of 3.14, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S,17R)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,11-trihydroxy-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 143482475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).