actinium;[(10S)-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C27H51AcO9P17 — CID 59941463

About actinium;[(10S)-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

actinium;[(10S)-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59941463) has the molecular formula C27H51AcO9P17 and a molecular weight of 1273.25 g/mol. Its IUPAC name is actinium;[(10S)-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,15-trihydroxy-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: actinium;[(10S)-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 59941463
• Molecular Formula: C27H51AcO9P17
• Molecular Weight: 1273.25 g/mol
• Exact Mass: 1272.94
• IUPAC Name: actinium;[(10S)-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC1=C2C(OP(P(P)P)P(PP)P(P)P)C(=O)[C@]3(C)C(OP(P(P)P)P(P)P)CC4OCC4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1O)C2(C)C.[Ac]
• InChI: InChI=1S/C27H51O9P17.Ac/c1-13-15(28)11-27(32)22(34-23(30)14-8-6-5-7-9-14)20-25(4,16(10-17-26(20,31)12-33-17)35-47(49(38)39)50(40)41)21(29)19(18(13)24(27,2)3)36-48(51(42)43)53(46-37)52(44)45;/h5-9,15-17,19-20,22,28,31-32,46H,10-12,37-45H2,1-4H3;/t15?,16?,17?,19?,20?,22?,25-,26?,27?,48?,53?;/m1./s1
• InChIKey: REDWOVRRFHXXNT-FLICUJDASA-N
• XLogP: 11.04
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1273.25
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;[(10S)-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,15-trihydroxy-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 actinium;[(10S)-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59941463) is actinium;[(10S)-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,15-trihydroxy-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 actinium;[(10S)-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,15-trihydroxy-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 actinium;[(10S)-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC1=C2C(OP(P(P)P)P(PP)P(P)P)C(=O)[C@]3(C)C(OP(P(P)P)P(P)P)CC4OCC4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1O)C2(C)C.[Ac].

What is the InChIKey of actinium;[(10S)-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,15-trihydroxy-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 REDWOVRRFHXXNT-FLICUJDASA-N. The full InChI is InChI=1S/C27H51O9P17.Ac/c1-13-15(28)11-27(32)22(34-23(30)14-8-6-5-7-9-14)20-25(4,16(10-17-26(20,31)12-33-17)35-47(49(38)39)50(40)41)21(29)19(18(13)24(27,2)3)36-48(51(42)43)53(46-37)52(44)45;/h5-9,15-17,19-20,22,28,31-32,46H,10-12,37-45H2,1-4H3;/t15?,16?,17?,19?,20?,22?,25-,26?,27?,48?,53?;/m1./s1.

What are the key properties of actinium;[(10S)-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

actinium;[(10S)-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,15-trihydroxy-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 1273.25 g/mol, XLogP of 11.04, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[(10S)-9-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-12-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-1,4,15-trihydroxy-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 59941463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).