actinium;[(4S,10S)-15-[3-cyclohexyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]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

C44H55Ac2NO13 — CID 59870022

About actinium;[(4S,10S)-15-[3-cyclohexyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]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;[(4S,10S)-15-[3-cyclohexyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]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 59870022) has the molecular formula C44H55Ac2NO13 and a molecular weight of 1259.92 g/mol. Its IUPAC name is actinium;[(4S,10S)-15-[3-cyclohexyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]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;[(4S,10S)-15-[3-cyclohexyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]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: 59870022
• Molecular Formula: C44H55Ac2NO13
• Molecular Weight: 1259.92 g/mol
• Exact Mass: 1259.42
• IUPAC Name: actinium;[(4S,10S)-15-[3-cyclohexyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]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)CC4OC[C@@]4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)C(O)C(NC(=O)OCc1ccccc1)C1CCCCC1)C2(C)C.[Ac].[Ac]
• InChI: InChI=1S/C44H55NO13.2Ac/c1-24-28(57-39(51)34(48)32(26-16-10-6-11-17-26)45-40(52)55-22-25-14-8-5-9-15-25)21-44(54)37(58-38(50)27-18-12-7-13-19-27)35-42(4,29(46)20-30-43(35,53)23-56-30)36(49)33(47)31(24)41(44,2)3;;/h5,7-9,12-15,18-19,26,28-30,32-35,37,46-48,53-54H,6,10-11,16-17,20-23H2,1-4H3,(H,45,52);;/t28?,29?,30?,32?,33?,34?,35?,37?,42-,43+,44?;;/m1../s1
• InChIKey: YMNNVEQGLTVUKD-WQAQBGHRSA-N
• XLogP: 3.30
• TPSA: 218.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.92
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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;[(4S,10S)-15-[3-cyclohexyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]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;[(4S,10S)-15-[3-cyclohexyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]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 59870022) is actinium;[(4S,10S)-15-[3-cyclohexyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]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;[(4S,10S)-15-[3-cyclohexyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]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;[(4S,10S)-15-[3-cyclohexyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]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)CC4OC[C@@]4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)C(O)C(NC(=O)OCc1ccccc1)C1CCCCC1)C2(C)C.[Ac].[Ac].

What is the InChIKey of actinium;[(4S,10S)-15-[3-cyclohexyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]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 YMNNVEQGLTVUKD-WQAQBGHRSA-N. The full InChI is InChI=1S/C44H55NO13.2Ac/c1-24-28(57-39(51)34(48)32(26-16-10-6-11-17-26)45-40(52)55-22-25-14-8-5-9-15-25)21-44(54)37(58-38(50)27-18-12-7-13-19-27)35-42(4,29(46)20-30-43(35,53)23-56-30)36(49)33(47)31(24)41(44,2)3;;/h5,7-9,12-15,18-19,26,28-30,32-35,37,46-48,53-54H,6,10-11,16-17,20-23H2,1-4H3,(H,45,52);;/t28?,29?,30?,32?,33?,34?,35?,37?,42-,43+,44?;;/m1../s1.

What are the key properties of actinium;[(4S,10S)-15-[3-cyclohexyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]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;[(4S,10S)-15-[3-cyclohexyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]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 1259.92 g/mol, XLogP of 3.30, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[(4S,10S)-15-[3-cyclohexyl-2-hydroxy-3-(phenylmethoxycarbonylamino)propanoyl]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 59870022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).