actinium;methyl (2R)-4-amino-3-(2-oxoethenylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;bis(methyl (2R)-3-(2-oxoethenylamino)-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate);2-[[(2R)-6-methyl-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-3-yl]amino]ethenone

C56H84Ac6N8O26 — CID 176535611

About actinium;methyl (2R)-4-amino-3-(2-oxoethenylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;bis(methyl (2R)-3-(2-oxoethenylamino)-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate);2-[[(2R)-6-methyl-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-3-yl]amino]ethenone

actinium;methyl (2R)-4-amino-3-(2-oxoethenylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;bis(methyl (2R)-3-(2-oxoethenylamino)-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate);2-[[(2R)-6-methyl-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-3-yl]amino]ethenone (PubChem CID 176535611) has the molecular formula C56H84Ac6N8O26 and a molecular weight of 2647.32 g/mol. Its IUPAC name is actinium;methyl (2R)-4-amino-3-(2-oxoethenylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;bis(methyl (2R)-3-(2-oxoethenylamino)-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate);2-[[(2R)-6-methyl-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-3-yl]amino]ethenone.

Molecular Properties

• Compound Name: actinium;methyl (2R)-4-amino-3-(2-oxoethenylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;bis(methyl (2R)-3-(2-oxoethenylamino)-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate);2-[[(2R)-6-methyl-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-3-yl]amino]ethenone
• PubChem CID: 176535611
• Molecular Formula: C56H84Ac6N8O26
• Molecular Weight: 2647.32 g/mol
• Exact Mass: 2646.72
• IUPAC Name: actinium;methyl (2R)-4-amino-3-(2-oxoethenylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;bis(methyl (2R)-3-(2-oxoethenylamino)-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate);2-[[(2R)-6-methyl-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-3-yl]amino]ethenone
• SMILES: C=C(C)NC1C=C(C(=O)OC)O[C@@H](C(O)C(O)CO)C1NC=C=O.C=C(C)NC1C=C(C(=O)OC)O[C@@H](C(O)C(O)CO)C1NC=C=O.C=C(C)NC1C=C(C)O[C@@H](C(O)C(O)CO)C1NC=C=O.COC(=O)C1=CC(N)C(NC=C=O)[C@H](C(O)C(O)CO)O1.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac]
• InChI: InChI=1S/2C15H22N2O7.C14H22N2O5.C12H18N2O7.6Ac/c2*1-8(2)17-9-6-11(15(22)23-3)24-14(12(9)16-4-5-18)13(21)10(20)7-19;1-8(2)16-10-6-9(3)21-14(12(10)15-4-5-17)13(20)11(19)7-18;1-20-12(19)8-4-6(13)9(14-2-3-15)11(21-8)10(18)7(17)5-16;;;;;;/h2*4,6,9-10,12-14,16-17,19-21H,1,7H2,2-3H3;4,6,10-16,18-20H,1,7H2,2-3H3;2,4,6-7,9-11,14,16-18H,5,13H2,1H3;;;;;;/t2*9?,10?,12?,13?,14-;10?,11?,12?,13?,14-;6?,7?,9?,10?,11-;;;;;;/m1111....../s1
• InChIKey: XLKGTHHHYMFJDG-XTLDUOPYSA-N
• XLogP: -8.51
• TPSA: 537.09 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2647.32
LogP ≤ 5	-8.51
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;methyl (2R)-4-amino-3-(2-oxoethenylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;bis(methyl (2R)-3-(2-oxoethenylamino)-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate);2-[[(2R)-6-methyl-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-3-yl]amino]ethenone?

The IUPAC name of actinium;methyl (2R)-4-amino-3-(2-oxoethenylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;bis(methyl (2R)-3-(2-oxoethenylamino)-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate);2-[[(2R)-6-methyl-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-3-yl]amino]ethenone (CID 176535611) is actinium;methyl (2R)-4-amino-3-(2-oxoethenylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;bis(methyl (2R)-3-(2-oxoethenylamino)-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate);2-[[(2R)-6-methyl-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-3-yl]amino]ethenone.

What is the SMILES notation for actinium;methyl (2R)-4-amino-3-(2-oxoethenylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;bis(methyl (2R)-3-(2-oxoethenylamino)-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate);2-[[(2R)-6-methyl-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-3-yl]amino]ethenone?

The canonical SMILES for actinium;methyl (2R)-4-amino-3-(2-oxoethenylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;bis(methyl (2R)-3-(2-oxoethenylamino)-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate);2-[[(2R)-6-methyl-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-3-yl]amino]ethenone is C=C(C)NC1C=C(C(=O)OC)O[C@@H](C(O)C(O)CO)C1NC=C=O.C=C(C)NC1C=C(C(=O)OC)O[C@@H](C(O)C(O)CO)C1NC=C=O.C=C(C)NC1C=C(C)O[C@@H](C(O)C(O)CO)C1NC=C=O.COC(=O)C1=CC(N)C(NC=C=O)[C@H](C(O)C(O)CO)O1.[Ac].[Ac].[Ac].[Ac].[Ac].[Ac].

What is the InChIKey of actinium;methyl (2R)-4-amino-3-(2-oxoethenylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;bis(methyl (2R)-3-(2-oxoethenylamino)-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate);2-[[(2R)-6-methyl-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-3-yl]amino]ethenone?

The InChIKey is XLKGTHHHYMFJDG-XTLDUOPYSA-N. The full InChI is InChI=1S/2C15H22N2O7.C14H22N2O5.C12H18N2O7.6Ac/c2*1-8(2)17-9-6-11(15(22)23-3)24-14(12(9)16-4-5-18)13(21)10(20)7-19;1-8(2)16-10-6-9(3)21-14(12(10)15-4-5-17)13(20)11(19)7-18;1-20-12(19)8-4-6(13)9(14-2-3-15)11(21-8)10(18)7(17)5-16;;;;;;/h2*4,6,9-10,12-14,16-17,19-21H,1,7H2,2-3H3;4,6,10-16,18-20H,1,7H2,2-3H3;2,4,6-7,9-11,14,16-18H,5,13H2,1H3;;;;;;/t2*9?,10?,12?,13?,14-;10?,11?,12?,13?,14-;6?,7?,9?,10?,11-;;;;;;/m1111....../s1.

What are the key properties of actinium;methyl (2R)-4-amino-3-(2-oxoethenylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;bis(methyl (2R)-3-(2-oxoethenylamino)-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate);2-[[(2R)-6-methyl-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-3-yl]amino]ethenone?

actinium;methyl (2R)-4-amino-3-(2-oxoethenylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;bis(methyl (2R)-3-(2-oxoethenylamino)-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate);2-[[(2R)-6-methyl-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-3-yl]amino]ethenone has a molecular weight of 2647.32 g/mol, XLogP of -8.51, 29 rotatable bonds, 20 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;methyl (2R)-4-amino-3-(2-oxoethenylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;bis(methyl (2R)-3-(2-oxoethenylamino)-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate);2-[[(2R)-6-methyl-4-(prop-1-en-2-ylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-3-yl]amino]ethenone is sourced from PubChem (CID 176535611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).