actinium;[(10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C38H55Ac2NO10S — CID 59911508

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

actinium;[(10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 59911508) has the molecular formula C38H55Ac2NO10S and a molecular weight of 1171.92 g/mol. Its IUPAC name is actinium;[(10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: actinium;[(10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
• PubChem CID: 59911508
• Molecular Formula: C38H55Ac2NO10S
• Molecular Weight: 1171.92 g/mol
• Exact Mass: 1171.41
• IUPAC Name: actinium;[(10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
• SMILES: CSCOC1CC2OCC2(O)C2C(C)C3(O)CC(OC(=O)[C@H](C)C(NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C(C(O)C(=O)[C@]12C)C3(C)C.[Ac].[Ac]
• InChI: InChI=1S/C38H55NO10S.2Ac/c1-20-24(48-32(42)21(2)28(23-14-12-11-13-15-23)39-33(43)49-34(4,5)6)17-38(45)22(3)30-36(9,31(41)29(40)27(20)35(38,7)8)25(47-19-50-10)16-26-37(30,44)18-46-26;;/h11-15,21-22,24-26,28-30,40,44-45H,16-19H2,1-10H3,(H,39,43);;/t21-,22?,24?,25?,26?,28?,29?,30?,36-,37?,38?;;/m1../s1
• InChIKey: VMVDOGOZZBNLBK-PATGONSGSA-N
• XLogP: 4.72
• TPSA: 160.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1171.92
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;[(10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The IUPAC name of actinium;[(10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 59911508) is actinium;[(10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

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

The canonical SMILES for actinium;[(10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CSCOC1CC2OCC2(O)C2C(C)C3(O)CC(OC(=O)[C@H](C)C(NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C(C(O)C(=O)[C@]12C)C3(C)C.[Ac].[Ac].

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

The InChIKey is VMVDOGOZZBNLBK-PATGONSGSA-N. The full InChI is InChI=1S/C38H55NO10S.2Ac/c1-20-24(48-32(42)21(2)28(23-14-12-11-13-15-23)39-33(43)49-34(4,5)6)17-38(45)22(3)30-36(9,31(41)29(40)27(20)35(38,7)8)25(47-19-50-10)16-26-37(30,44)18-46-26;;/h11-15,21-22,24-26,28-30,40,44-45H,16-19H2,1-10H3,(H,39,43);;/t21-,22?,24?,25?,26?,28?,29?,30?,36-,37?,38?;;/m1../s1.

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

actinium;[(10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 1171.92 g/mol, XLogP of 4.72, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[(10S)-1,4,12-trihydroxy-2,10,14,17,17-pentamethyl-9-(methylsulfanylmethoxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 59911508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).