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

C42H46Ac3N2O9 — CID 59045436

IUPACactinium;methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-methyl-5-phenylmethoxy-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(OCc5ccccc5)ccc4n3Cc3ccc(OCCN4CCCC4)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.[Ac].[Ac].[Ac]
InChIInChI=1S/C42H46N2O9.3Ac/c1-27-34-24-33(51-26-29-8-4-3-5-9-29)18-19-35(34)44(25-28-10-14-31(15-11-28)50-23-22-43-20-6-7-21-43)36(27)30-12-16-32(17-13-30)52-42-39(47)37(45)38(46)40(53-42)41(48)49-2;;;/h3-5,8-19,24,37-40,42,45-47H,6-7,20-23,25-26H2,1-2H3;;;/t37-,38-,39+,40-,42+;;;/m0.../s1
InChIKeyPEXHEYVPVVDWNR-KFXQGRQCSA-N
MW1403.83 g/mol
LogP5.08
Rot. Bonds13

About actinium;methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-methyl-5-phenylmethoxy-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-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate (PubChem CID 59045436) has the molecular formula C42H46Ac3N2O9 and a molecular weight of 1403.83 g/mol. Its IUPAC name is actinium;methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-methyl-5-phenylmethoxy-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-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate
PubChem CID59045436
Molecular FormulaC42H46Ac3N2O9
Molecular Weight1403.83 g/mol
Exact Mass1403.40
IUPAC Nameactinium;methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-methyl-5-phenylmethoxy-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(OCc5ccccc5)ccc4n3Cc3ccc(OCCN4CCCC4)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.[Ac].[Ac].[Ac]
InChIInChI=1S/C42H46N2O9.3Ac/c1-27-34-24-33(51-26-29-8-4-3-5-9-29)18-19-35(34)44(25-28-10-14-31(15-11-28)50-23-22-43-20-6-7-21-43)36(27)30-12-16-32(17-13-30)52-42-39(47)37(45)38(46)40(53-42)41(48)49-2;;;/h3-5,8-19,24,37-40,42,45-47H,6-7,20-23,25-26H2,1-2H3;;;/t37-,38-,39+,40-,42+;;;/m0.../s1
InChIKeyPEXHEYVPVVDWNR-KFXQGRQCSA-N
XLogP5.08
TPSA132.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.83
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze actinium;methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-methyl-5-phenylmethoxy-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-[3-methyl-5-phenylmethoxy-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-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate (CID 59045436) is actinium;methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-methyl-5-phenylmethoxy-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-[3-methyl-5-phenylmethoxy-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-[3-methyl-5-phenylmethoxy-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(OCc5ccccc5)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-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate?
The InChIKey is PEXHEYVPVVDWNR-KFXQGRQCSA-N. The full InChI is InChI=1S/C42H46N2O9.3Ac/c1-27-34-24-33(51-26-29-8-4-3-5-9-29)18-19-35(34)44(25-28-10-14-31(15-11-28)50-23-22-43-20-6-7-21-43)36(27)30-12-16-32(17-13-30)52-42-39(47)37(45)38(46)40(53-42)41(48)49-2;;;/h3-5,8-19,24,37-40,42,45-47H,6-7,20-23,25-26H2,1-2H3;;;/t37-,38-,39+,40-,42+;;;/m0.../s1.
What are the key properties of actinium;methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-methyl-5-phenylmethoxy-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-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate has a molecular weight of 1403.83 g/mol, XLogP of 5.08, 13 rotatable bonds, 3 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-[3-methyl-5-phenylmethoxy-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]indol-2-yl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 59045436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).