[(1R,2S,4S,7R,10S,12R,15S)-12-acetyloxy-9-deuteriooxy-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-methyl-3-(methylamino)-3-thiophen-2-ylpropanoate;[(1R,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate;actinium;thiophosphorosomethane;hydrofluoride

C64H92Ac2FN2O19PS3 — CID 158614990

About [(1R,2S,4S,7R,10S,12R,15S)-12-acetyloxy-9-deuteriooxy-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-methyl-3-(methylamino)-3-thiophen-2-ylpropanoate;[(1R,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate;actinium;thiophosphorosomethane;hydrofluoride

[(1R,2S,4S,7R,10S,12R,15S)-12-acetyloxy-9-deuteriooxy-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-methyl-3-(methylamino)-3-thiophen-2-ylpropanoate;[(1R,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate;actinium;thiophosphorosomethane;hydrofluoride (PubChem CID 158614990) has the molecular formula C64H92Ac2FN2O19PS3 and a molecular weight of 1794.61 g/mol. Its IUPAC name is [(1R,2S,4S,7R,10S,12R,15S)-12-acetyloxy-9-deuteriooxy-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-methyl-3-(methylamino)-3-thiophen-2-ylpropanoate;[(1R,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate;actinium;thiophosphorosomethane;hydrofluoride.

Molecular Properties

• Compound Name: [(1R,2S,4S,7R,10S,12R,15S)-12-acetyloxy-9-deuteriooxy-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-methyl-3-(methylamino)-3-thiophen-2-ylpropanoate;[(1R,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate;actinium;thiophosphorosomethane;hydrofluoride
• PubChem CID: 158614990
• Molecular Formula: C64H92Ac2FN2O19PS3
• Molecular Weight: 1794.61 g/mol
• Exact Mass: 1793.58
• IUPAC Name: [(1R,2S,4S,7R,10S,12R,15S)-12-acetyloxy-9-deuteriooxy-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-methyl-3-(methylamino)-3-thiophen-2-ylpropanoate;[(1R,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate;actinium;thiophosphorosomethane;hydrofluoride
• SMILES: CN[C@@H](c1cccs1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)C(C)C3[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C.CP=S.F.[2H]OC1C[C@H]2OC[C@@]2(O)C2C(C)[C@]3(O)C[C@H](OC(=O)[C@H](C)[C@@H](NC)c4cccs4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C.[Ac].[Ac]
• InChI: InChI=1S/C32H45NO9S.C31H43NO10S.CH3PS.2Ac.FH/c1-15-19(42-28(37)16(2)24(33-8)20-10-9-11-43-20)13-32(39)17(3)26-30(7,21(35)12-22-31(26,38)14-40-22)27(36)25(41-18(4)34)23(15)29(32,5)6;1-14-17(42-27(37)23(35)22(32-7)18-9-8-10-43-18)12-31(39)15(2)25-29(6,19(34)11-20-30(25,38)13-40-20)26(36)24(41-16(3)33)21(14)28(31,4)5;1-2-3;;;/h9-11,16-17,19,21-22,24-26,33,35,38-39H,12-14H2,1-8H3;8-10,15,17,19-20,22-25,32,34-35,38-39H,11-13H2,1-7H3;1H3;;;1H/t16-,17?,19+,21?,22-,24-,25-,26?,30-,31+,32-;15?,17-,19-,20+,22-,23+,24+,25?,29+,30-,31+;;;;/m10..../s1/i35D
• InChIKey: PVGTWTZWKRHGID-NXIKKBBCSA-N
• XLogP: 5.30
• TPSA: 323.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1794.61
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,7R,10S,12R,15S)-12-acetyloxy-9-deuteriooxy-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-methyl-3-(methylamino)-3-thiophen-2-ylpropanoate;[(1R,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate;actinium;thiophosphorosomethane;hydrofluoride?

The IUPAC name of [(1R,2S,4S,7R,10S,12R,15S)-12-acetyloxy-9-deuteriooxy-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-methyl-3-(methylamino)-3-thiophen-2-ylpropanoate;[(1R,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate;actinium;thiophosphorosomethane;hydrofluoride (CID 158614990) is [(1R,2S,4S,7R,10S,12R,15S)-12-acetyloxy-9-deuteriooxy-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-methyl-3-(methylamino)-3-thiophen-2-ylpropanoate;[(1R,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate;actinium;thiophosphorosomethane;hydrofluoride.

What is the SMILES notation for [(1R,2S,4S,7R,10S,12R,15S)-12-acetyloxy-9-deuteriooxy-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-methyl-3-(methylamino)-3-thiophen-2-ylpropanoate;[(1R,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate;actinium;thiophosphorosomethane;hydrofluoride?

The canonical SMILES for [(1R,2S,4S,7R,10S,12R,15S)-12-acetyloxy-9-deuteriooxy-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-methyl-3-(methylamino)-3-thiophen-2-ylpropanoate;[(1R,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate;actinium;thiophosphorosomethane;hydrofluoride is CN[C@@H](c1cccs1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)C(C)C3[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C.CP=S.F.[2H]OC1C[C@H]2OC[C@@]2(O)C2C(C)[C@]3(O)C[C@H](OC(=O)[C@H](C)[C@@H](NC)c4cccs4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C.[Ac].[Ac].

What is the InChIKey of [(1R,2S,4S,7R,10S,12R,15S)-12-acetyloxy-9-deuteriooxy-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-methyl-3-(methylamino)-3-thiophen-2-ylpropanoate;[(1R,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate;actinium;thiophosphorosomethane;hydrofluoride?

The InChIKey is PVGTWTZWKRHGID-NXIKKBBCSA-N. The full InChI is InChI=1S/C32H45NO9S.C31H43NO10S.CH3PS.2Ac.FH/c1-15-19(42-28(37)16(2)24(33-8)20-10-9-11-43-20)13-32(39)17(3)26-30(7,21(35)12-22-31(26,38)14-40-22)27(36)25(41-18(4)34)23(15)29(32,5)6;1-14-17(42-27(37)23(35)22(32-7)18-9-8-10-43-18)12-31(39)15(2)25-29(6,19(34)11-20-30(25,38)13-40-20)26(36)24(41-16(3)33)21(14)28(31,4)5;1-2-3;;;/h9-11,16-17,19,21-22,24-26,33,35,38-39H,12-14H2,1-8H3;8-10,15,17,19-20,22-25,32,34-35,38-39H,11-13H2,1-7H3;1H3;;;1H/t16-,17?,19+,21?,22-,24-,25-,26?,30-,31+,32-;15?,17-,19-,20+,22-,23+,24+,25?,29+,30-,31+;;;;/m10..../s1/i35D;;;;;.

What are the key properties of [(1R,2S,4S,7R,10S,12R,15S)-12-acetyloxy-9-deuteriooxy-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-methyl-3-(methylamino)-3-thiophen-2-ylpropanoate;[(1R,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate;actinium;thiophosphorosomethane;hydrofluoride?

[(1R,2S,4S,7R,10S,12R,15S)-12-acetyloxy-9-deuteriooxy-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-methyl-3-(methylamino)-3-thiophen-2-ylpropanoate;[(1R,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate;actinium;thiophosphorosomethane;hydrofluoride has a molecular weight of 1794.61 g/mol, XLogP of 5.30, 13 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,7R,10S,12R,15S)-12-acetyloxy-9-deuteriooxy-1,4-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-methyl-3-(methylamino)-3-thiophen-2-ylpropanoate;[(1R,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,4,9-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3R)-2-hydroxy-3-(methylamino)-3-thiophen-2-ylpropanoate;actinium;thiophosphorosomethane;hydrofluoride is sourced from PubChem (CID 158614990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).