actinium;(2S)-4-ethyl-1,4,5,7,10,13-hexahydroxy-2,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadec-11-en-9-one

C22H36AcO7 — CID 59102771

IUPACactinium;(2S)-4-ethyl-1,4,5,7,10,13-hexahydroxy-2,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadec-11-en-9-one
SMILESCCC1(O)C(O)CC(O)C2(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(C)C12)C3(C)C.[Ac]
InChIInChI=1S/C22H36O7.Ac/c1-7-21(28)14(25)8-13(24)20(6)17(21)11(3)22(29)9-12(23)10(2)15(19(22,4)5)16(26)18(20)27;/h11-14,16-17,23-26,28-29H,7-9H2,1-6H3;
InChIKeyCTRXFVOWKNYNHG-UHFFFAOYSA-N
MW639.52 g/mol
LogP0.29
Rot. Bonds1

About actinium;(2S)-4-ethyl-1,4,5,7,10,13-hexahydroxy-2,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadec-11-en-9-one

actinium;(2S)-4-ethyl-1,4,5,7,10,13-hexahydroxy-2,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadec-11-en-9-one (PubChem CID 59102771) has the molecular formula C22H36AcO7 and a molecular weight of 639.52 g/mol. Its IUPAC name is actinium;(2S)-4-ethyl-1,4,5,7,10,13-hexahydroxy-2,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadec-11-en-9-one.

Molecular Properties

Compound Nameactinium;(2S)-4-ethyl-1,4,5,7,10,13-hexahydroxy-2,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadec-11-en-9-one
PubChem CID59102771
Molecular FormulaC22H36AcO7
Molecular Weight639.52 g/mol
Exact Mass639.27
IUPAC Nameactinium;(2S)-4-ethyl-1,4,5,7,10,13-hexahydroxy-2,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadec-11-en-9-one
SMILESCCC1(O)C(O)CC(O)C2(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(C)C12)C3(C)C.[Ac]
InChIInChI=1S/C22H36O7.Ac/c1-7-21(28)14(25)8-13(24)20(6)17(21)11(3)22(29)9-12(23)10(2)15(19(22,4)5)16(26)18(20)27;/h11-14,16-17,23-26,28-29H,7-9H2,1-6H3;
InChIKeyCTRXFVOWKNYNHG-UHFFFAOYSA-N
XLogP0.29
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.52
LogP ≤ 50.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze actinium;(2S)-4-ethyl-1,4,5,7,10,13-hexahydroxy-2,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadec-11-en-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of actinium;(2S)-4-ethyl-1,4,5,7,10,13-hexahydroxy-2,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadec-11-en-9-one?
The IUPAC name of actinium;(2S)-4-ethyl-1,4,5,7,10,13-hexahydroxy-2,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadec-11-en-9-one (CID 59102771) is actinium;(2S)-4-ethyl-1,4,5,7,10,13-hexahydroxy-2,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadec-11-en-9-one.
What is the SMILES notation for actinium;(2S)-4-ethyl-1,4,5,7,10,13-hexahydroxy-2,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadec-11-en-9-one?
The canonical SMILES for actinium;(2S)-4-ethyl-1,4,5,7,10,13-hexahydroxy-2,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadec-11-en-9-one is CCC1(O)C(O)CC(O)C2(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(C)C12)C3(C)C.[Ac].
What is the InChIKey of actinium;(2S)-4-ethyl-1,4,5,7,10,13-hexahydroxy-2,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadec-11-en-9-one?
The InChIKey is CTRXFVOWKNYNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O7.Ac/c1-7-21(28)14(25)8-13(24)20(6)17(21)11(3)22(29)9-12(23)10(2)15(19(22,4)5)16(26)18(20)27;/h11-14,16-17,23-26,28-29H,7-9H2,1-6H3;.
What are the key properties of actinium;(2S)-4-ethyl-1,4,5,7,10,13-hexahydroxy-2,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadec-11-en-9-one?
actinium;(2S)-4-ethyl-1,4,5,7,10,13-hexahydroxy-2,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadec-11-en-9-one has a molecular weight of 639.52 g/mol, XLogP of 0.29, 1 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(2S)-4-ethyl-1,4,5,7,10,13-hexahydroxy-2,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadec-11-en-9-one is sourced from PubChem (CID 59102771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).