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

C43H46Ac2ClNO12 — CID 59966603

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

actinium;[(10S)-15-[3-[(4-chlorobenzoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59966603) has the molecular formula C43H46Ac2ClNO12 and a molecular weight of 1258.29 g/mol. Its IUPAC name is actinium;[(10S)-15-[3-[(4-chlorobenzoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-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)-15-[3-[(4-chlorobenzoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 59966603
• Molecular Formula: C43H46Ac2ClNO12
• Molecular Weight: 1258.29 g/mol
• Exact Mass: 1257.33
• IUPAC Name: actinium;[(10S)-15-[3-[(4-chlorobenzoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-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(O)C(=O)[C@]3(C)C(O)CC4OCC4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)C(O)C(NC(=O)c1ccc(Cl)cc1)c1ccccc1)C2(C)C.[Ac].[Ac]
• InChI: InChI=1S/C43H46ClNO12.2Ac/c1-22-27(56-39(52)33(48)31(23-11-7-5-8-12-23)45-37(50)24-15-17-26(44)18-16-24)20-43(54)36(57-38(51)25-13-9-6-10-14-25)34-41(4,28(46)19-29-42(34,53)21-55-29)35(49)32(47)30(22)40(43,2)3;;/h5-18,27-29,31-34,36,46-48,53-54H,19-21H2,1-4H3,(H,45,50);;/t27?,28?,29?,31?,32?,33?,34?,36?,41-,42?,43?;;/m1../s1
• InChIKey: ZIVCLGMKBHUCHU-WZEIYNFXSA-N
• XLogP: 3.25
• TPSA: 209.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.29
LogP ≤ 5	3.25
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 actinium;[(10S)-15-[3-[(4-chlorobenzoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-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)-15-[3-[(4-chlorobenzoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59966603) is actinium;[(10S)-15-[3-[(4-chlorobenzoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-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)-15-[3-[(4-chlorobenzoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-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)-15-[3-[(4-chlorobenzoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-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(O)C(=O)[C@]3(C)C(O)CC4OCC4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)C(O)C(NC(=O)c1ccc(Cl)cc1)c1ccccc1)C2(C)C.[Ac].[Ac].

What is the InChIKey of actinium;[(10S)-15-[3-[(4-chlorobenzoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-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 ZIVCLGMKBHUCHU-WZEIYNFXSA-N. The full InChI is InChI=1S/C43H46ClNO12.2Ac/c1-22-27(56-39(52)33(48)31(23-11-7-5-8-12-23)45-37(50)24-15-17-26(44)18-16-24)20-43(54)36(57-38(51)25-13-9-6-10-14-25)34-41(4,28(46)19-29-42(34,53)21-55-29)35(49)32(47)30(22)40(43,2)3;;/h5-18,27-29,31-34,36,46-48,53-54H,19-21H2,1-4H3,(H,45,50);;/t27?,28?,29?,31?,32?,33?,34?,36?,41-,42?,43?;;/m1../s1.

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

actinium;[(10S)-15-[3-[(4-chlorobenzoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-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 1258.29 g/mol, XLogP of 3.25, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[(10S)-15-[3-[(4-chlorobenzoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy-1,4,9,12-tetrahydroxy-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 59966603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).