[(4S,10S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate;actinium

C33H43AcNO12 — CID 159842111

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

[(4S,10S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate;actinium (PubChem CID 159842111) has the molecular formula C33H43AcNO12 and a molecular weight of 872.70 g/mol. Its IUPAC name is [(4S,10S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate;actinium.

Molecular Properties

• Compound Name: [(4S,10S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate;actinium
• PubChem CID: 159842111
• Molecular Formula: C33H43AcNO12
• Molecular Weight: 872.70 g/mol
• Exact Mass: 872.31
• IUPAC Name: [(4S,10S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate;actinium
• SMILES: CC(=O)NC(c1ccccc1)C(O)C(=O)OC1CC2(O)C(OC(C)=O)C3[C@]4(O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C.[Ac]
• InChI: InChI=1S/C33H43NO12.Ac/c1-15-19(46-29(41)25(39)23(34-16(2)35)18-10-8-7-9-11-18)13-33(43)28(45-17(3)36)26-31(6,20(37)12-21-32(26,42)14-44-21)27(40)24(38)22(15)30(33,4)5;/h7-11,19-21,23-26,28,37-39,42-43H,12-14H2,1-6H3,(H,34,35);/t19?,20?,21?,23?,24?,25?,26?,28?,31-,32+,33?;/m1./s1
• InChIKey: HPKFKIPRAXOFPN-SNDYHWMYSA-N
• XLogP: 0.01
• TPSA: 209.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.70
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(4S,10S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate;actinium (CID 159842111) is [(4S,10S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate;actinium.

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

The canonical SMILES for [(4S,10S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate;actinium is CC(=O)NC(c1ccccc1)C(O)C(=O)OC1CC2(O)C(OC(C)=O)C3[C@]4(O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C.[Ac].

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

The InChIKey is HPKFKIPRAXOFPN-SNDYHWMYSA-N. The full InChI is InChI=1S/C33H43NO12.Ac/c1-15-19(46-29(41)25(39)23(34-16(2)35)18-10-8-7-9-11-18)13-33(43)28(45-17(3)36)26-31(6,20(37)12-21-32(26,42)14-44-21)27(40)24(38)22(15)30(33,4)5;/h7-11,19-21,23-26,28,37-39,42-43H,12-14H2,1-6H3,(H,34,35);/t19?,20?,21?,23?,24?,25?,26?,28?,31-,32+,33?;/m1./s1.

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

[(4S,10S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate;actinium has a molecular weight of 872.70 g/mol, XLogP of 0.01, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,10S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate;actinium is sourced from PubChem (CID 159842111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).