actinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium

C48H74Ac2CeCl3O17 — CID 157410241

IUPACactinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium
SMILESCC1=C2C(O)C(=O)C3(C)C(O)CC4OC[C@@]4(O)C3C(C)C(O)(CC1O)C2(C)C.CCC(=O)O.CCC(=O)OC1C(=O)C2(C)C(O)CC3OC[C@@]3(O)C2C(C)C2(O)CC(O)C(C)=C1C2(C)C.Cl[Ce](Cl)Cl.[Ac].[Ac]
InChIInChI=1S/C24H36O8.C21H32O7.C3H6O2.2Ac.Ce.3ClH/c1-7-16(27)32-18-17-11(2)13(25)9-24(30,21(17,4)5)12(3)19-22(6,20(18)28)14(26)8-15-23(19,29)10-31-15;1-9-11(22)7-21(27)10(2)16-19(5,12(23)6-13-20(16,26)8-28-13)17(25)15(24)14(9)18(21,3)4;1-2-3(4)5;;;;;;/h12-15,18-19,25-26,29-30H,7-10H2,1-6H3;10-13,15-16,22-24,26-27H,6-8H2,1-5H3;2H2,1H3,(H,4,5);;;;3*1H/q;;;;;+3;;;/p-3/t12?,13?,14?,15?,18?,19?,22?,23-,24?;10?,11?,12?,13?,15?,16?,19?,20-,21?;;;;;;;/m00......./s1
InChIKeyPFGSEJAWFDPOQP-CEYIDGQBSA-K
MW1623.58 g/mol
LogP3.35
Rot. Bonds3

About actinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium

actinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium (PubChem CID 157410241) has the molecular formula C48H74Ac2CeCl3O17 and a molecular weight of 1623.58 g/mol. Its IUPAC name is actinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium.

Molecular Properties

Compound Nameactinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium
PubChem CID157410241
Molecular FormulaC48H74Ac2CeCl3O17
Molecular Weight1623.58 g/mol
Exact Mass1621.36
IUPAC Nameactinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium
SMILESCC1=C2C(O)C(=O)C3(C)C(O)CC4OC[C@@]4(O)C3C(C)C(O)(CC1O)C2(C)C.CCC(=O)O.CCC(=O)OC1C(=O)C2(C)C(O)CC3OC[C@@]3(O)C2C(C)C2(O)CC(O)C(C)=C1C2(C)C.Cl[Ce](Cl)Cl.[Ac].[Ac]
InChIInChI=1S/C24H36O8.C21H32O7.C3H6O2.2Ac.Ce.3ClH/c1-7-16(27)32-18-17-11(2)13(25)9-24(30,21(17,4)5)12(3)19-22(6,20(18)28)14(26)8-15-23(19,29)10-31-15;1-9-11(22)7-21(27)10(2)16-19(5,12(23)6-13-20(16,26)8-28-13)17(25)15(24)14(9)18(21,3)4;1-2-3(4)5;;;;;;/h12-15,18-19,25-26,29-30H,7-10H2,1-6H3;10-13,15-16,22-24,26-27H,6-8H2,1-5H3;2H2,1H3,(H,4,5);;;;3*1H/q;;;;;+3;;;/p-3/t12?,13?,14?,15?,18?,19?,22?,23-,24?;10?,11?,12?,13?,15?,16?,19?,20-,21?;;;;;;;/m00......./s1
InChIKeyPFGSEJAWFDPOQP-CEYIDGQBSA-K
XLogP3.35
TPSA298.27 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001623.58
LogP ≤ 53.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze actinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium with MolForge

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Related Compounds

[(10S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate
CID 59941484
actinium;(4S,10S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 159435785
(4S,9S,10R)-1,4,12,15-tetrahydroxy-2,9,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 147871592
actinium;(4S,10S)-1,4,15-trihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 159271603
actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 59077046
actinium;(1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl) 2-hydroxy-3-phenylbutanoate
CID 20673501
[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate
CID 161152748
[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-acetamido-2-hydroxybutanoate
CID 59046361
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-12-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157406057
actinium;(10S)-9-[dimethyl(phenyl)silyl]oxy-1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 59941468
actinium;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-1,4,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040364
[(1S,4S,7R,10R,12R,15S)-9-chloro-1,4,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040346

Frequently Asked Questions

What is the IUPAC name of actinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium?
The IUPAC name of actinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium (CID 157410241) is actinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium.
What is the SMILES notation for actinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium?
The canonical SMILES for actinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium is CC1=C2C(O)C(=O)C3(C)C(O)CC4OC[C@@]4(O)C3C(C)C(O)(CC1O)C2(C)C.CCC(=O)O.CCC(=O)OC1C(=O)C2(C)C(O)CC3OC[C@@]3(O)C2C(C)C2(O)CC(O)C(C)=C1C2(C)C.Cl[Ce](Cl)Cl.[Ac].[Ac].
What is the InChIKey of actinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium?
The InChIKey is PFGSEJAWFDPOQP-CEYIDGQBSA-K. The full InChI is InChI=1S/C24H36O8.C21H32O7.C3H6O2.2Ac.Ce.3ClH/c1-7-16(27)32-18-17-11(2)13(25)9-24(30,21(17,4)5)12(3)19-22(6,20(18)28)14(26)8-15-23(19,29)10-31-15;1-9-11(22)7-21(27)10(2)16-19(5,12(23)6-13-20(16,26)8-28-13)17(25)15(24)14(9)18(21,3)4;1-2-3(4)5;;;;;;/h12-15,18-19,25-26,29-30H,7-10H2,1-6H3;10-13,15-16,22-24,26-27H,6-8H2,1-5H3;2H2,1H3,(H,4,5);;;;3*1H/q;;;;;+3;;;/p-3/t12?,13?,14?,15?,18?,19?,22?,23-,24?;10?,11?,12?,13?,15?,16?,19?,20-,21?;;;;;;;/m00......./s1.
What are the key properties of actinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium?
actinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium has a molecular weight of 1623.58 g/mol, XLogP of 3.35, 3 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(2S,4S)-1,4,9,12,15-pentahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one;propanoic acid;[(2S,4S)-1,4,9,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] propanoate;trichlorocerium is sourced from PubChem (CID 157410241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).