actinium;methyl (2S,3S,4S,5R,6S)-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 59045444

IUPACactinium;methyl (2S,3S,4S,5R,6S)-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
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(-c3c(C)c4cc(O)ccc4n3Cc3ccc(OCCN4CCCC4)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.[Ac].[Ac].[Ac]
InChIInChI=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;;;/t30-,31-,32+,33-,35+;;;/m0.../s1
InChIKeyAYWLKWBOCHCDAF-CYOWEAHNSA-N
MW1313.71 g/mol
LogP3.20
Rot. Bonds10

About actinium;methyl (2S,3S,4S,5R,6S)-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 (2S,3S,4S,5R,6S)-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 59045444) has the molecular formula C35H40Ac3N2O9 and a molecular weight of 1313.71 g/mol. Its IUPAC name is actinium;methyl (2S,3S,4S,5R,6S)-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 Nameactinium;methyl (2S,3S,4S,5R,6S)-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 CID59045444
Molecular FormulaC35H40Ac3N2O9
Molecular Weight1313.71 g/mol
Exact Mass1313.36
IUPAC Nameactinium;methyl (2S,3S,4S,5R,6S)-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
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(-c3c(C)c4cc(O)ccc4n3Cc3ccc(OCCN4CCCC4)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.[Ac].[Ac].[Ac]
InChIInChI=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;;;/t30-,31-,32+,33-,35+;;;/m0.../s1
InChIKeyAYWLKWBOCHCDAF-CYOWEAHNSA-N
XLogP3.20
TPSA143.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001313.71
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze actinium;methyl (2S,3S,4S,5R,6S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of actinium;methyl (2S,3S,4S,5R,6S)-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 (2S,3S,4S,5R,6S)-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 59045444) is actinium;methyl (2S,3S,4S,5R,6S)-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 (2S,3S,4S,5R,6S)-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 (2S,3S,4S,5R,6S)-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)[C@H]1O[C@@H](Oc2ccc(-c3c(C)c4cc(O)ccc4n3Cc3ccc(OCCN4CCCC4)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.[Ac].[Ac].[Ac].
What is the InChIKey of actinium;methyl (2S,3S,4S,5R,6S)-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-CYOWEAHNSA-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;;;/t30-,31-,32+,33-,35+;;;/m0.../s1.
What are the key properties of actinium;methyl (2S,3S,4S,5R,6S)-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 (2S,3S,4S,5R,6S)-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 (2S,3S,4S,5R,6S)-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 59045444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).