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

C31H42AcO9 — CID 20673501

IUPACactinium;(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
SMILESCC1=C2C(O)C(=O)C3(C)C(O)CC4OCC4(O)C3C(C)C(O)(CC1OC(=O)C(O)C(C)c1ccccc1)C2(C)C.[Ac]
InChIInChI=1S/C31H42O9.Ac/c1-15(18-10-8-7-9-11-18)23(33)27(36)40-19-13-31(38)17(3)25-29(6,20(32)12-21-30(25,37)14-39-21)26(35)24(34)22(16(19)2)28(31,4)5;/h7-11,15,17,19-21,23-25,32-34,37-38H,12-14H2,1-6H3;
InChIKeyNYABFMZWPURTAA-UHFFFAOYSA-N
MW785.67 g/mol
LogP1.64
Rot. Bonds4

About 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

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 (PubChem CID 20673501) has the molecular formula C31H42AcO9 and a molecular weight of 785.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameactinium;(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
PubChem CID20673501
Molecular FormulaC31H42AcO9
Molecular Weight785.67 g/mol
Exact Mass785.31
IUPAC Nameactinium;(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
SMILESCC1=C2C(O)C(=O)C3(C)C(O)CC4OCC4(O)C3C(C)C(O)(CC1OC(=O)C(O)C(C)c1ccccc1)C2(C)C.[Ac]
InChIInChI=1S/C31H42O9.Ac/c1-15(18-10-8-7-9-11-18)23(33)27(36)40-19-13-31(38)17(3)25-29(6,20(32)12-21-30(25,37)14-39-21)26(35)24(34)22(16(19)2)28(31,4)5;/h7-11,15,17,19-21,23-25,32-34,37-38H,12-14H2,1-6H3;
InChIKeyNYABFMZWPURTAA-UHFFFAOYSA-N
XLogP1.64
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500785.67
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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
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-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate
CID 18710756
[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-3-(furan-2-yl)-2-hydroxybutanoate
CID 147777560
[(4S,10S)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate;actinium
CID 159842111
[(9S,10R)-1,4,12-trihydroxy-2,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)butanoate
CID 59086491
[(10S,12R)-1,2,4,9-tetrahydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-acetamido-2-hydroxy-3-phenylpropanoate
CID 59952184
[(10S,12R)-1,4,9-trihydroxy-2,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate
CID 59898308
actinium;[(10S)-15-[(2R)-2,3-dimethylbutanoyl]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 59911644
4-[1-benzamido-3-oxo-1-phenyl-3-[[(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]oxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 59048613
[(1R,2S,4R,9S,10S,12R,15S)-1,12-dihydroxy-2,4,10,14,17,17-hexamethyl-9-[4-(4-methylpiperazin-1-yl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-3-phenylbutanoate
CID 58332286
actinium;[(2S,4S,10S)-1,4,12-trihydroxy-9-methoxy-2,3,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-2-hydroxy-3-phenylbutanoate
CID 157282529

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C2C(O)C(=O)C3(C)C(O)CC4OCC4(O)C3C(C)C(O)(CC1OC(=O)C(O)C(C)c1ccccc1)C2(C)C.[Ac].
What is the InChIKey of 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?
The InChIKey is NYABFMZWPURTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O9.Ac/c1-15(18-10-8-7-9-11-18)23(33)27(36)40-19-13-31(38)17(3)25-29(6,20(32)12-21-30(25,37)14-39-21)26(35)24(34)22(16(19)2)28(31,4)5;/h7-11,15,17,19-21,23-25,32-34,37-38H,12-14H2,1-6H3;.
What are the key properties of 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?
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 has a molecular weight of 785.67 g/mol, XLogP of 1.64, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20673501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).