[(10S)-2,4,12-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-nitrosooxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxybutanoate

C32H44N2O15 — CID 59117730

About [(10S)-2,4,12-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-nitrosooxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxybutanoate

[(10S)-2,4,12-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-nitrosooxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxybutanoate (PubChem CID 59117730) has the molecular formula C32H44N2O15 and a molecular weight of 696.70 g/mol. Its IUPAC name is [(10S)-2,4,12-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-nitrosooxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxybutanoate.

Molecular Properties

• Compound Name: [(10S)-2,4,12-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-nitrosooxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxybutanoate
• PubChem CID: 59117730
• Molecular Formula: C32H44N2O15
• Molecular Weight: 696.70 g/mol
• Exact Mass: 696.27
• IUPAC Name: [(10S)-2,4,12-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-nitrosooxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxybutanoate
• SMILES: CC(=O)NC(C)C(O)C(=O)OC1CC2(O)C(OC(C)=O)C3C4(OC(C)=O)COC4CC(ON=O)[C@@]3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C
• InChI: InChI=1S/C32H44N2O15/c1-13-19(47-28(41)23(39)14(2)33-15(3)35)11-32(42)27(46-17(5)37)25-30(9,26(40)24(45-16(4)36)22(13)29(32,7)8)20(49-34-43)10-21-31(25,12-44-21)48-18(6)38/h14,19-21,23-25,27,39,42H,10-12H2,1-9H3,(H,33,35)/t14?,19?,20?,21?,23?,24?,25?,27?,30-,31?,32?/m1/s1
• InChIKey: QLQXFSKEFWOKRX-PFDWIHBSSA-N
• XLogP: 0.50
• TPSA: 239.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.70
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(10S)-2,4,12-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-nitrosooxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxybutanoate?

The IUPAC name of [(10S)-2,4,12-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-nitrosooxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxybutanoate (CID 59117730) is [(10S)-2,4,12-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-nitrosooxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxybutanoate.

What is the SMILES notation for [(10S)-2,4,12-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-nitrosooxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxybutanoate?

The canonical SMILES for [(10S)-2,4,12-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-nitrosooxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxybutanoate is CC(=O)NC(C)C(O)C(=O)OC1CC2(O)C(OC(C)=O)C3C4(OC(C)=O)COC4CC(ON=O)[C@@]3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C.

What is the InChIKey of [(10S)-2,4,12-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-nitrosooxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxybutanoate?

The InChIKey is QLQXFSKEFWOKRX-PFDWIHBSSA-N. The full InChI is InChI=1S/C32H44N2O15/c1-13-19(47-28(41)23(39)14(2)33-15(3)35)11-32(42)27(46-17(5)37)25-30(9,26(40)24(45-16(4)36)22(13)29(32,7)8)20(49-34-43)10-21-31(25,12-44-21)48-18(6)38/h14,19-21,23-25,27,39,42H,10-12H2,1-9H3,(H,33,35)/t14?,19?,20?,21?,23?,24?,25?,27?,30-,31?,32?/m1/s1.

What are the key properties of [(10S)-2,4,12-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-nitrosooxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxybutanoate?

[(10S)-2,4,12-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-nitrosooxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxybutanoate has a molecular weight of 696.70 g/mol, XLogP of 0.50, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S)-2,4,12-triacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-9-nitrosooxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxybutanoate is sourced from PubChem (CID 59117730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).