actinium;methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate

C35H40Ac3N2O9 — CID 18731800

About actinium;methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate

actinium;methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate (PubChem CID 18731800) has the molecular formula C35H40Ac3N2O9 and a molecular weight of 1313.71 g/mol. Its IUPAC name is actinium;methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: actinium;methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate
• PubChem CID: 18731800
• Molecular Formula: C35H40Ac3N2O9
• Molecular Weight: 1313.71 g/mol
• Exact Mass: 1313.36
• IUPAC Name: actinium;methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate
• SMILES: COC(=O)C1OC(Oc2ccc(-c3c(C)c4cc(O)ccc4n3Cc3ccc(OCCN4CCCC4)cc3)cc2)C(O)C(O)C1O.[Ac].[Ac].[Ac]
• InChI: InChI=1S/C35H40N2O9.3Ac/c1-21-27-19-24(38)9-14-28(27)37(20-22-5-10-25(11-6-22)44-18-17-36-15-3-4-16-36)29(21)23-7-12-26(13-8-23)45-35-32(41)30(39)31(40)33(46-35)34(42)43-2;;;/h5-14,19,30-33,35,38-41H,3-4,15-18,20H2,1-2H3
• InChIKey: AYWLKWBOCHCDAF-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 143.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1313.71
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of actinium;methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate?

The IUPAC name of actinium;methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate (CID 18731800) is actinium;methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate.

What is the SMILES notation for actinium;methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate?

The canonical SMILES for actinium;methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate is COC(=O)C1OC(Oc2ccc(-c3c(C)c4cc(O)ccc4n3Cc3ccc(OCCN4CCCC4)cc3)cc2)C(O)C(O)C1O.[Ac].[Ac].[Ac].

What is the InChIKey of actinium;methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate?

The InChIKey is AYWLKWBOCHCDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O9.3Ac/c1-21-27-19-24(38)9-14-28(27)37(20-22-5-10-25(11-6-22)44-18-17-36-15-3-4-16-36)29(21)23-7-12-26(13-8-23)45-35-32(41)30(39)31(40)33(46-35)34(42)43-2;;;/h5-14,19,30-33,35,38-41H,3-4,15-18,20H2,1-2H3;;;.

What are the key properties of actinium;methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate?

actinium;methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate has a molecular weight of 1313.71 g/mol, XLogP of 3.20, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;methyl 3,4,5-trihydroxy-6-[4-[5-hydroxy-3-methyl-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 18731800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).