actinium;[(2S,10S)-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C43H61AcNO18 — CID 59971267

About actinium;[(2S,10S)-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

actinium;[(2S,10S)-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 59971267) has the molecular formula C43H61AcNO18 and a molecular weight of 1106.95 g/mol. Its IUPAC name is actinium;[(2S,10S)-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: actinium;[(2S,10S)-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
• PubChem CID: 59971267
• Molecular Formula: C43H61AcNO18
• Molecular Weight: 1106.95 g/mol
• Exact Mass: 1106.42
• IUPAC Name: actinium;[(2S,10S)-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
• SMILES: CC1=C2C(OC(=O)COC3OC(CO)C(O)C(O)C3O)C(=O)[C@]3(C)C(O)CC4OCC4(O)C3[C@H](C)C(O)(CC1OC(=O)C(O)C(NC(=O)OC(C)(C)C)c1ccccc1)C2(C)C.[Ac]
• InChI: InChI=1S/C43H61NO18.Ac/c1-19-22(59-36(53)30(49)28(21-12-10-9-11-13-21)44-38(54)62-39(3,4)5)15-43(56)20(2)34-41(8,24(46)14-25-42(34,55)18-58-25)35(52)33(27(19)40(43,6)7)61-26(47)17-57-37-32(51)31(50)29(48)23(16-45)60-37;/h9-13,20,22-25,28-34,37,45-46,48-51,55-56H,14-18H2,1-8H3,(H,44,54);/t20-,22?,23?,24?,25?,28?,29?,30?,31?,32?,33?,34?,37?,41+,42?,43?;/m0./s1
• InChIKey: ZNEWVWSYNLEUCK-YHLSLOBQSA-N
• XLogP: -0.53
• TPSA: 297.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.95
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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 actinium;[(2S,10S)-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The IUPAC name of actinium;[(2S,10S)-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 59971267) is actinium;[(2S,10S)-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

What is the SMILES notation for actinium;[(2S,10S)-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The canonical SMILES for actinium;[(2S,10S)-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC1=C2C(OC(=O)COC3OC(CO)C(O)C(O)C3O)C(=O)[C@]3(C)C(O)CC4OCC4(O)C3[C@H](C)C(O)(CC1OC(=O)C(O)C(NC(=O)OC(C)(C)C)c1ccccc1)C2(C)C.[Ac].

What is the InChIKey of actinium;[(2S,10S)-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The InChIKey is ZNEWVWSYNLEUCK-YHLSLOBQSA-N. The full InChI is InChI=1S/C43H61NO18.Ac/c1-19-22(59-36(53)30(49)28(21-12-10-9-11-13-21)44-38(54)62-39(3,4)5)15-43(56)20(2)34-41(8,24(46)14-25-42(34,55)18-58-25)35(52)33(27(19)40(43,6)7)61-26(47)17-57-37-32(51)31(50)29(48)23(16-45)60-37;/h9-13,20,22-25,28-34,37,45-46,48-51,55-56H,14-18H2,1-8H3,(H,44,54);/t20-,22?,23?,24?,25?,28?,29?,30?,31?,32?,33?,34?,37?,41+,42?,43?;/m0./s1.

What are the key properties of actinium;[(2S,10S)-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

actinium;[(2S,10S)-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 1106.95 g/mol, XLogP of -0.53, 10 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[(2S,10S)-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-12-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 59971267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).