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

C43H53NO15S — CID 10290502

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

[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(butanoylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 10290502) has the molecular formula C43H53NO15S and a molecular weight of 855.96 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(butanoylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-ethoxycarbonyloxy-1,9-dihydroxy-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,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(butanoylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 10290502
• Molecular Formula: C43H53NO15S
• Molecular Weight: 855.96 g/mol
• Exact Mass: 855.31
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(butanoylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CCCC(=O)N[C@@H](c1cccs1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(=O)OCC)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O
• InChI: InChI=1S/C43H53NO15S/c1-8-14-29(47)44-31(26-17-13-18-60-26)32(48)38(51)56-25-20-43(53)36(58-37(50)24-15-11-10-12-16-24)34-41(7,27(46)19-28-42(34,21-55-28)59-23(4)45)35(49)33(57-39(52)54-9-2)30(22(25)3)40(43,5)6/h10-13,15-18,25,27-28,31-34,36,46,48,53H,8-9,14,19-21H2,1-7H3,(H,44,47)/t25-,27-,28+,31-,32+,33+,34?,36?,41+,42-,43+/m0/s1
• InChIKey: KKCUTNRZHFDYFZ-ZRYQQIFHSA-N
• XLogP: 3.89
• TPSA: 230.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.96
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(butanoylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-ethoxycarbonyloxy-1,9-dihydroxy-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,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(butanoylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 10290502) is [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(butanoylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-ethoxycarbonyloxy-1,9-dihydroxy-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,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(butanoylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-ethoxycarbonyloxy-1,9-dihydroxy-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,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(butanoylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCCC(=O)N[C@@H](c1cccs1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(=O)OCC)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(butanoylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-ethoxycarbonyloxy-1,9-dihydroxy-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 KKCUTNRZHFDYFZ-ZRYQQIFHSA-N. The full InChI is InChI=1S/C43H53NO15S/c1-8-14-29(47)44-31(26-17-13-18-60-26)32(48)38(51)56-25-20-43(53)36(58-37(50)24-15-11-10-12-16-24)34-41(7,27(46)19-28-42(34,21-55-28)59-23(4)45)35(49)33(57-39(52)54-9-2)30(22(25)3)40(43,5)6/h10-13,15-18,25,27-28,31-34,36,46,48,53H,8-9,14,19-21H2,1-7H3,(H,44,47)/t25-,27-,28+,31-,32+,33+,34?,36?,41+,42-,43+/m0/s1.

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

[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(butanoylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-ethoxycarbonyloxy-1,9-dihydroxy-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 855.96 g/mol, XLogP of 3.89, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(butanoylamino)-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-12-ethoxycarbonyloxy-1,9-dihydroxy-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 10290502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).