actinium;2,5,10,15,17-pentahydroxy-4,13,18,19,19-pentamethyl-8-oxatetracyclo[13.3.1.04,11.07,10]nonadec-1(18)-en-3-one

C23H36AcO7 — CID 20652038

IUPACactinium;2,5,10,15,17-pentahydroxy-4,13,18,19,19-pentamethyl-8-oxatetracyclo[13.3.1.04,11.07,10]nonadec-1(18)-en-3-one
SMILESCC1=C2C(O)C(=O)C3(C)C(O)CC4OCC4(O)C3CC(C)CC(O)(CC1O)C2(C)C.[Ac]
InChIInChI=1S/C23H36O7.Ac/c1-11-6-14-21(5,15(25)7-16-23(14,29)10-30-16)19(27)18(26)17-12(2)13(24)9-22(28,8-11)20(17,3)4;/h11,13-16,18,24-26,28-29H,6-10H2,1-5H3;
InChIKeyHUGZIZOWCSKEPD-UHFFFAOYSA-N
MW651.53 g/mol
LogP0.70
Rot. Bonds

About actinium;2,5,10,15,17-pentahydroxy-4,13,18,19,19-pentamethyl-8-oxatetracyclo[13.3.1.04,11.07,10]nonadec-1(18)-en-3-one

actinium;2,5,10,15,17-pentahydroxy-4,13,18,19,19-pentamethyl-8-oxatetracyclo[13.3.1.04,11.07,10]nonadec-1(18)-en-3-one (PubChem CID 20652038) has the molecular formula C23H36AcO7 and a molecular weight of 651.53 g/mol. Its IUPAC name is actinium;2,5,10,15,17-pentahydroxy-4,13,18,19,19-pentamethyl-8-oxatetracyclo[13.3.1.04,11.07,10]nonadec-1(18)-en-3-one.

Molecular Properties

Compound Nameactinium;2,5,10,15,17-pentahydroxy-4,13,18,19,19-pentamethyl-8-oxatetracyclo[13.3.1.04,11.07,10]nonadec-1(18)-en-3-one
PubChem CID20652038
Molecular FormulaC23H36AcO7
Molecular Weight651.53 g/mol
Exact Mass651.27
IUPAC Nameactinium;2,5,10,15,17-pentahydroxy-4,13,18,19,19-pentamethyl-8-oxatetracyclo[13.3.1.04,11.07,10]nonadec-1(18)-en-3-one
SMILESCC1=C2C(O)C(=O)C3(C)C(O)CC4OCC4(O)C3CC(C)CC(O)(CC1O)C2(C)C.[Ac]
InChIInChI=1S/C23H36O7.Ac/c1-11-6-14-21(5,15(25)7-16-23(14,29)10-30-16)19(27)18(26)17-12(2)13(24)9-22(28,8-11)20(17,3)4;/h11,13-16,18,24-26,28-29H,6-10H2,1-5H3;
InChIKeyHUGZIZOWCSKEPD-UHFFFAOYSA-N
XLogP0.70
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.53
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze actinium;2,5,10,15,17-pentahydroxy-4,13,18,19,19-pentamethyl-8-oxatetracyclo[13.3.1.04,11.07,10]nonadec-1(18)-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of actinium;2,5,10,15,17-pentahydroxy-4,13,18,19,19-pentamethyl-8-oxatetracyclo[13.3.1.04,11.07,10]nonadec-1(18)-en-3-one?
The IUPAC name of actinium;2,5,10,15,17-pentahydroxy-4,13,18,19,19-pentamethyl-8-oxatetracyclo[13.3.1.04,11.07,10]nonadec-1(18)-en-3-one (CID 20652038) is actinium;2,5,10,15,17-pentahydroxy-4,13,18,19,19-pentamethyl-8-oxatetracyclo[13.3.1.04,11.07,10]nonadec-1(18)-en-3-one.
What is the SMILES notation for actinium;2,5,10,15,17-pentahydroxy-4,13,18,19,19-pentamethyl-8-oxatetracyclo[13.3.1.04,11.07,10]nonadec-1(18)-en-3-one?
The canonical SMILES for actinium;2,5,10,15,17-pentahydroxy-4,13,18,19,19-pentamethyl-8-oxatetracyclo[13.3.1.04,11.07,10]nonadec-1(18)-en-3-one is CC1=C2C(O)C(=O)C3(C)C(O)CC4OCC4(O)C3CC(C)CC(O)(CC1O)C2(C)C.[Ac].
What is the InChIKey of actinium;2,5,10,15,17-pentahydroxy-4,13,18,19,19-pentamethyl-8-oxatetracyclo[13.3.1.04,11.07,10]nonadec-1(18)-en-3-one?
The InChIKey is HUGZIZOWCSKEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O7.Ac/c1-11-6-14-21(5,15(25)7-16-23(14,29)10-30-16)19(27)18(26)17-12(2)13(24)9-22(28,8-11)20(17,3)4;/h11,13-16,18,24-26,28-29H,6-10H2,1-5H3;.
What are the key properties of actinium;2,5,10,15,17-pentahydroxy-4,13,18,19,19-pentamethyl-8-oxatetracyclo[13.3.1.04,11.07,10]nonadec-1(18)-en-3-one?
actinium;2,5,10,15,17-pentahydroxy-4,13,18,19,19-pentamethyl-8-oxatetracyclo[13.3.1.04,11.07,10]nonadec-1(18)-en-3-one has a molecular weight of 651.53 g/mol, XLogP of 0.70, 0 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;2,5,10,15,17-pentahydroxy-4,13,18,19,19-pentamethyl-8-oxatetracyclo[13.3.1.04,11.07,10]nonadec-1(18)-en-3-one is sourced from PubChem (CID 20652038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).