actinium;methyl 9-[[(6R,8aR)-2-phenyl-7-(prop-2-enoxycarbonylamino)-8-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate

C33H49Ac4NO14 — CID 59928158

About actinium;methyl 9-[[(6R,8aR)-2-phenyl-7-(prop-2-enoxycarbonylamino)-8-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate

actinium;methyl 9-[[(6R,8aR)-2-phenyl-7-(prop-2-enoxycarbonylamino)-8-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate (PubChem CID 59928158) has the molecular formula C33H49Ac4NO14 and a molecular weight of 1591.75 g/mol. Its IUPAC name is actinium;methyl 9-[[(6R,8aR)-2-phenyl-7-(prop-2-enoxycarbonylamino)-8-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate.

Molecular Properties

• Compound Name: actinium;methyl 9-[[(6R,8aR)-2-phenyl-7-(prop-2-enoxycarbonylamino)-8-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
• PubChem CID: 59928158
• Molecular Formula: C33H49Ac4NO14
• Molecular Weight: 1591.75 g/mol
• Exact Mass: 1591.43
• IUPAC Name: actinium;methyl 9-[[(6R,8aR)-2-phenyl-7-(prop-2-enoxycarbonylamino)-8-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
• SMILES: C=CCOC(=O)NC1C(O[C@@H]2OC(CO)[C@H](O)C(O)C2O)[C@H]2OC(c3ccccc3)OCC2O[C@H]1OCCCCCCCCC(=O)OC.[Ac].[Ac].[Ac].[Ac]
• InChI: InChI=1S/C33H49NO14.4Ac/c1-3-16-43-33(40)34-24-29(48-32-27(39)26(38)25(37)21(18-35)45-32)28-22(19-44-30(47-28)20-13-9-8-10-14-20)46-31(24)42-17-12-7-5-4-6-11-15-23(36)41-2;;;;/h3,8-10,13-14,21-22,24-32,35,37-39H,1,4-7,11-12,15-19H2,2H3,(H,34,40);;;;/t21?,22?,24?,25-,26?,27?,28-,29?,30?,31+,32-;;;;/m0..../s1
• InChIKey: CMFPPXINGZCELG-MGPPRURYSA-N
• XLogP: 1.21
• TPSA: 200.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1591.75
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;methyl 9-[[(6R,8aR)-2-phenyl-7-(prop-2-enoxycarbonylamino)-8-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?

The IUPAC name of actinium;methyl 9-[[(6R,8aR)-2-phenyl-7-(prop-2-enoxycarbonylamino)-8-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate (CID 59928158) is actinium;methyl 9-[[(6R,8aR)-2-phenyl-7-(prop-2-enoxycarbonylamino)-8-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate.

What is the SMILES notation for actinium;methyl 9-[[(6R,8aR)-2-phenyl-7-(prop-2-enoxycarbonylamino)-8-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?

The canonical SMILES for actinium;methyl 9-[[(6R,8aR)-2-phenyl-7-(prop-2-enoxycarbonylamino)-8-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate is C=CCOC(=O)NC1C(O[C@@H]2OC(CO)[C@H](O)C(O)C2O)[C@H]2OC(c3ccccc3)OCC2O[C@H]1OCCCCCCCCC(=O)OC.[Ac].[Ac].[Ac].[Ac].

What is the InChIKey of actinium;methyl 9-[[(6R,8aR)-2-phenyl-7-(prop-2-enoxycarbonylamino)-8-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?

The InChIKey is CMFPPXINGZCELG-MGPPRURYSA-N. The full InChI is InChI=1S/C33H49NO14.4Ac/c1-3-16-43-33(40)34-24-29(48-32-27(39)26(38)25(37)21(18-35)45-32)28-22(19-44-30(47-28)20-13-9-8-10-14-20)46-31(24)42-17-12-7-5-4-6-11-15-23(36)41-2;;;;/h3,8-10,13-14,21-22,24-32,35,37-39H,1,4-7,11-12,15-19H2,2H3,(H,34,40);;;;/t21?,22?,24?,25-,26?,27?,28-,29?,30?,31+,32-;;;;/m0..../s1.

What are the key properties of actinium;methyl 9-[[(6R,8aR)-2-phenyl-7-(prop-2-enoxycarbonylamino)-8-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?

actinium;methyl 9-[[(6R,8aR)-2-phenyl-7-(prop-2-enoxycarbonylamino)-8-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate has a molecular weight of 1591.75 g/mol, XLogP of 1.21, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;methyl 9-[[(6R,8aR)-2-phenyl-7-(prop-2-enoxycarbonylamino)-8-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate is sourced from PubChem (CID 59928158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).