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

C39H49NO12S — CID 59920338

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

[(1R,2S,3R,4S,7R,9S,10S,11S,12R,15S)-15-[(2R,3R)-3-acetamido-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-4-acetyloxy-9,11,12-trihydroxy-1,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59920338) has the molecular formula C39H49NO12S and a molecular weight of 755.88 g/mol. Its IUPAC name is [(1R,2S,3R,4S,7R,9S,10S,11S,12R,15S)-15-[(2R,3R)-3-acetamido-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-4-acetyloxy-9,11,12-trihydroxy-1,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2S,3R,4S,7R,9S,10S,11S,12R,15S)-15-[(2R,3R)-3-acetamido-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-4-acetyloxy-9,11,12-trihydroxy-1,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 59920338
• Molecular Formula: C39H49NO12S
• Molecular Weight: 755.88 g/mol
• Exact Mass: 755.30
• IUPAC Name: [(1R,2S,3R,4S,7R,9S,10S,11S,12R,15S)-15-[(2R,3R)-3-acetamido-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-4-acetyloxy-9,11,12-trihydroxy-1,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)N[C@@H](c1cccs1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@H](O)[C@H](O)C(=C1C)C2(C)C
• InChI: InChI=1S/C39H49NO12S/c1-19-23(50-35(48)30(45)28(40-20(2)41)24-14-11-15-53-24)17-37(6)33(51-34(47)22-12-9-8-10-13-22)31-38(7,32(46)29(44)27(19)36(37,4)5)25(43)16-26-39(31,18-49-26)52-21(3)42/h8-15,23,25-26,28-33,43-46H,16-18H2,1-7H3,(H,40,41)/t23-,25-,26+,28-,29+,30+,31-,32+,33-,37-,38+,39-/m0/s1
• InChIKey: UIEOQAFJBWBGNS-RYSJJSGXSA-N
• XLogP: 3.00
• TPSA: 198.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.88
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 [(1R,2S,3R,4S,7R,9S,10S,11S,12R,15S)-15-[(2R,3R)-3-acetamido-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-4-acetyloxy-9,11,12-trihydroxy-1,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1R,2S,3R,4S,7R,9S,10S,11S,12R,15S)-15-[(2R,3R)-3-acetamido-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-4-acetyloxy-9,11,12-trihydroxy-1,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59920338) is [(1R,2S,3R,4S,7R,9S,10S,11S,12R,15S)-15-[(2R,3R)-3-acetamido-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-4-acetyloxy-9,11,12-trihydroxy-1,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1R,2S,3R,4S,7R,9S,10S,11S,12R,15S)-15-[(2R,3R)-3-acetamido-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-4-acetyloxy-9,11,12-trihydroxy-1,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1R,2S,3R,4S,7R,9S,10S,11S,12R,15S)-15-[(2R,3R)-3-acetamido-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-4-acetyloxy-9,11,12-trihydroxy-1,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)N[C@@H](c1cccs1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@H](O)[C@H](O)C(=C1C)C2(C)C.

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

The InChIKey is UIEOQAFJBWBGNS-RYSJJSGXSA-N. The full InChI is InChI=1S/C39H49NO12S/c1-19-23(50-35(48)30(45)28(40-20(2)41)24-14-11-15-53-24)17-37(6)33(51-34(47)22-12-9-8-10-13-22)31-38(7,32(46)29(44)27(19)36(37,4)5)25(43)16-26-39(31,18-49-26)52-21(3)42/h8-15,23,25-26,28-33,43-46H,16-18H2,1-7H3,(H,40,41)/t23-,25-,26+,28-,29+,30+,31-,32+,33-,37-,38+,39-/m0/s1.

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

[(1R,2S,3R,4S,7R,9S,10S,11S,12R,15S)-15-[(2R,3R)-3-acetamido-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-4-acetyloxy-9,11,12-trihydroxy-1,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 755.88 g/mol, XLogP of 3.00, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,4S,7R,9S,10S,11S,12R,15S)-15-[(2R,3R)-3-acetamido-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-4-acetyloxy-9,11,12-trihydroxy-1,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 59920338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).