actinium;benzyl N-[(3S)-3-hydroperoxy-2-hydroxy-3-[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]carbamate

C32H45Ac2NO11 — CID 59971564

About actinium;benzyl N-[(3S)-3-hydroperoxy-2-hydroxy-3-[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]carbamate

actinium;benzyl N-[(3S)-3-hydroperoxy-2-hydroxy-3-[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]carbamate (PubChem CID 59971564) has the molecular formula C32H45Ac2NO11 and a molecular weight of 1073.71 g/mol. Its IUPAC name is actinium;benzyl N-[(3S)-3-hydroperoxy-2-hydroxy-3-[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]carbamate.

Molecular Properties

• Compound Name: actinium;benzyl N-[(3S)-3-hydroperoxy-2-hydroxy-3-[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]carbamate
• PubChem CID: 59971564
• Molecular Formula: C32H45Ac2NO11
• Molecular Weight: 1073.71 g/mol
• Exact Mass: 1073.35
• IUPAC Name: actinium;benzyl N-[(3S)-3-hydroperoxy-2-hydroxy-3-[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]carbamate
• SMILES: CC1=C2C(O)C(=O)[C@]3(C)C(O)CC4OCC4(O)C3C(C)C(O)(CC1[C@H](OO)C(O)CNC(=O)OCc1ccccc1)C2(C)C.[Ac].[Ac]
• InChI: InChI=1S/C32H45NO11.2Ac/c1-16-19(25(44-41)20(34)13-33-28(38)42-14-18-9-7-6-8-10-18)12-32(40)17(2)26-30(5,21(35)11-22-31(26,39)15-43-22)27(37)24(36)23(16)29(32,3)4;;/h6-10,17,19-22,24-26,34-36,39-41H,11-15H2,1-5H3,(H,33,38);;/t17?,19?,20?,21?,22?,24?,25-,26?,30+,31?,32?;;/m0../s1
• InChIKey: IRYHFFUMTRJEMO-WEMYMHHWSA-N
• XLogP: 1.32
• TPSA: 195.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.71
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;benzyl N-[(3S)-3-hydroperoxy-2-hydroxy-3-[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]carbamate?

The IUPAC name of actinium;benzyl N-[(3S)-3-hydroperoxy-2-hydroxy-3-[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]carbamate (CID 59971564) is actinium;benzyl N-[(3S)-3-hydroperoxy-2-hydroxy-3-[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]carbamate.

What is the SMILES notation for actinium;benzyl N-[(3S)-3-hydroperoxy-2-hydroxy-3-[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]carbamate?

The canonical SMILES for actinium;benzyl N-[(3S)-3-hydroperoxy-2-hydroxy-3-[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]carbamate is CC1=C2C(O)C(=O)[C@]3(C)C(O)CC4OCC4(O)C3C(C)C(O)(CC1[C@H](OO)C(O)CNC(=O)OCc1ccccc1)C2(C)C.[Ac].[Ac].

What is the InChIKey of actinium;benzyl N-[(3S)-3-hydroperoxy-2-hydroxy-3-[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]carbamate?

The InChIKey is IRYHFFUMTRJEMO-WEMYMHHWSA-N. The full InChI is InChI=1S/C32H45NO11.2Ac/c1-16-19(25(44-41)20(34)13-33-28(38)42-14-18-9-7-6-8-10-18)12-32(40)17(2)26-30(5,21(35)11-22-31(26,39)15-43-22)27(37)24(36)23(16)29(32,3)4;;/h6-10,17,19-22,24-26,34-36,39-41H,11-15H2,1-5H3,(H,33,38);;/t17?,19?,20?,21?,22?,24?,25-,26?,30+,31?,32?;;/m0../s1.

What are the key properties of actinium;benzyl N-[(3S)-3-hydroperoxy-2-hydroxy-3-[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]carbamate?

actinium;benzyl N-[(3S)-3-hydroperoxy-2-hydroxy-3-[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]carbamate has a molecular weight of 1073.71 g/mol, XLogP of 1.32, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;benzyl N-[(3S)-3-hydroperoxy-2-hydroxy-3-[(10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]propyl]carbamate is sourced from PubChem (CID 59971564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).