actinium;(1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate

C26H37AcCl3O9 — CID 20673511

IUPACactinium;(1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
SMILESCC1=C2C(O)C(=O)C3(C)C(OC(=O)OC(C)(C)C(Cl)(Cl)Cl)CC4OCC4(O)C3C(C)C(O)(CC1O)C2(C)C.[Ac]
InChIInChI=1S/C26H37Cl3O9.Ac/c1-11-13(30)9-25(35)12(2)18-23(7,19(32)17(31)16(11)21(25,3)4)14(8-15-24(18,34)10-36-15)37-20(33)38-22(5,6)26(27,28)29;/h12-15,17-18,30-31,34-35H,8-10H2,1-7H3;
InChIKeyMZOFOMXMGXAITI-UHFFFAOYSA-N
MW826.93 g/mol
LogP3.23
Rot. Bonds2

About actinium;(1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate

actinium;(1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate (PubChem CID 20673511) has the molecular formula C26H37AcCl3O9 and a molecular weight of 826.93 g/mol. Its IUPAC name is actinium;(1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate.

Molecular Properties

Compound Nameactinium;(1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
PubChem CID20673511
Molecular FormulaC26H37AcCl3O9
Molecular Weight826.93 g/mol
Exact Mass825.18
IUPAC Nameactinium;(1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
SMILESCC1=C2C(O)C(=O)C3(C)C(OC(=O)OC(C)(C)C(Cl)(Cl)Cl)CC4OCC4(O)C3C(C)C(O)(CC1O)C2(C)C.[Ac]
InChIInChI=1S/C26H37Cl3O9.Ac/c1-11-13(30)9-25(35)12(2)18-23(7,19(32)17(31)16(11)21(25,3)4)14(8-15-24(18,34)10-36-15)37-20(33)38-22(5,6)26(27,28)29;/h12-15,17-18,30-31,34-35H,8-10H2,1-7H3;
InChIKeyMZOFOMXMGXAITI-UHFFFAOYSA-N
XLogP3.23
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500826.93
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of actinium;(1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?
The IUPAC name of actinium;(1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate (CID 20673511) is actinium;(1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate.
What is the SMILES notation for actinium;(1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?
The canonical SMILES for actinium;(1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate is CC1=C2C(O)C(=O)C3(C)C(OC(=O)OC(C)(C)C(Cl)(Cl)Cl)CC4OCC4(O)C3C(C)C(O)(CC1O)C2(C)C.[Ac].
What is the InChIKey of actinium;(1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?
The InChIKey is MZOFOMXMGXAITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37Cl3O9.Ac/c1-11-13(30)9-25(35)12(2)18-23(7,19(32)17(31)16(11)21(25,3)4)14(8-15-24(18,34)10-36-15)37-20(33)38-22(5,6)26(27,28)29;/h12-15,17-18,30-31,34-35H,8-10H2,1-7H3;.
What are the key properties of actinium;(1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate?
actinium;(1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate has a molecular weight of 826.93 g/mol, XLogP of 3.23, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl) (1,1,1-trichloro-2-methylpropan-2-yl) carbonate is sourced from PubChem (CID 20673511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).