[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-(prop-2-enoxycarbonylamino)hex-4-enoate;actinium

C33H47Ac2NO13 — CID 59046218

About [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-(prop-2-enoxycarbonylamino)hex-4-enoate;actinium

[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-(prop-2-enoxycarbonylamino)hex-4-enoate;actinium (PubChem CID 59046218) has the molecular formula C33H47Ac2NO13 and a molecular weight of 1119.73 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-(prop-2-enoxycarbonylamino)hex-4-enoate;actinium.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-(prop-2-enoxycarbonylamino)hex-4-enoate;actinium
• PubChem CID: 59046218
• Molecular Formula: C33H47Ac2NO13
• Molecular Weight: 1119.73 g/mol
• Exact Mass: 1119.36
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-(prop-2-enoxycarbonylamino)hex-4-enoate;actinium
• SMILES: C=CCOC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)OC1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C.[Ac].[Ac]
• InChI: InChI=1S/C33H47NO13.2Ac/c1-9-10-44-29(41)34-18(11-15(2)3)23(37)28(40)47-19-13-33(43)27(46-17(5)35)25-31(8,20(36)12-21-32(25,42)14-45-21)26(39)24(38)22(16(19)4)30(33,6)7;;/h9,11,18-21,23-25,27,36-38,42-43H,1,10,12-14H2,2-8H3,(H,34,41);;/t18-,19?,20-,21+,23+,24+,25-,27-,31+,32-,33+;;/m0../s1
• InChIKey: JYXSHCQGIRJSCA-PBGSGIKFSA-N
• XLogP: 0.38
• TPSA: 218.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.73
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-(prop-2-enoxycarbonylamino)hex-4-enoate;actinium?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-(prop-2-enoxycarbonylamino)hex-4-enoate;actinium (CID 59046218) is [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-(prop-2-enoxycarbonylamino)hex-4-enoate;actinium.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-(prop-2-enoxycarbonylamino)hex-4-enoate;actinium?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-(prop-2-enoxycarbonylamino)hex-4-enoate;actinium is C=CCOC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)OC1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C.[Ac].[Ac].

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-(prop-2-enoxycarbonylamino)hex-4-enoate;actinium?

The InChIKey is JYXSHCQGIRJSCA-PBGSGIKFSA-N. The full InChI is InChI=1S/C33H47NO13.2Ac/c1-9-10-44-29(41)34-18(11-15(2)3)23(37)28(40)47-19-13-33(43)27(46-17(5)35)25-31(8,20(36)12-21-32(25,42)14-45-21)26(39)24(38)22(16(19)4)30(33,6)7;;/h9,11,18-21,23-25,27,36-38,42-43H,1,10,12-14H2,2-8H3,(H,34,41);;/t18-,19?,20-,21+,23+,24+,25-,27-,31+,32-,33+;;/m0../s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-(prop-2-enoxycarbonylamino)hex-4-enoate;actinium?

[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-(prop-2-enoxycarbonylamino)hex-4-enoate;actinium has a molecular weight of 1119.73 g/mol, XLogP of 0.38, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-(prop-2-enoxycarbonylamino)hex-4-enoate;actinium is sourced from PubChem (CID 59046218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).