[(1R,2S,6S,7S,10R,11S,16S,18S,19R)-19-acetylperoxy-6-(furan-3-yl)-2,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-18-yl] acetate

C30H36O13 — CID 163042833

About [(1R,2S,6S,7S,10R,11S,16S,18S,19R)-19-acetylperoxy-6-(furan-3-yl)-2,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-18-yl] acetate

[(1R,2S,6S,7S,10R,11S,16S,18S,19R)-19-acetylperoxy-6-(furan-3-yl)-2,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-18-yl] acetate (PubChem CID 163042833) has the molecular formula C30H36O13 and a molecular weight of 604.61 g/mol. Its IUPAC name is [(1R,2S,6S,7S,10R,11S,16S,18S,19R)-19-acetylperoxy-6-(furan-3-yl)-2,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-18-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,6S,7S,10R,11S,16S,18S,19R)-19-acetylperoxy-6-(furan-3-yl)-2,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-18-yl] acetate
• PubChem CID: 163042833
• Molecular Formula: C30H36O13
• Molecular Weight: 604.61 g/mol
• Exact Mass: 604.22
• IUPAC Name: [(1R,2S,6S,7S,10R,11S,16S,18S,19R)-19-acetylperoxy-6-(furan-3-yl)-2,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-18-yl] acetate
• SMILES: CC(=O)OO[C@@]12C[C@@]34OC1(O)[C@]1(COC(=O)C[C@H]1C(C)(C)[C@@H]2OC(C)=O)[C@H]3CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@]14O
• InChI: InChI=1S/C30H36O13/c1-15(31)39-23-24(3,4)19-10-20(33)38-14-26(19)18-6-8-25(5)22(17-7-9-37-12-17)40-21(34)11-29(25,35)27(18)13-28(23,30(26,36)42-27)43-41-16(2)32/h7,9,12,18-19,22-23,35-36H,6,8,10-11,13-14H2,1-5H3/t18-,19+,22+,23+,25+,26-,27-,28-,29+,30?/m1/s1
• InChIKey: RDTHSEPEAGEPPU-AVIREYSZSA-N
• XLogP: 2.03
• TPSA: 177.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.61
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [(1R,2S,6S,7S,10R,11S,16S,18S,19R)-19-acetylperoxy-6-(furan-3-yl)-2,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-18-yl] acetate?

The IUPAC name of [(1R,2S,6S,7S,10R,11S,16S,18S,19R)-19-acetylperoxy-6-(furan-3-yl)-2,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-18-yl] acetate (CID 163042833) is [(1R,2S,6S,7S,10R,11S,16S,18S,19R)-19-acetylperoxy-6-(furan-3-yl)-2,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-18-yl] acetate.

What is the SMILES notation for [(1R,2S,6S,7S,10R,11S,16S,18S,19R)-19-acetylperoxy-6-(furan-3-yl)-2,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-18-yl] acetate?

The canonical SMILES for [(1R,2S,6S,7S,10R,11S,16S,18S,19R)-19-acetylperoxy-6-(furan-3-yl)-2,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-18-yl] acetate is CC(=O)OO[C@@]12C[C@@]34OC1(O)[C@]1(COC(=O)C[C@H]1C(C)(C)[C@@H]2OC(C)=O)[C@H]3CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@]14O.

What is the InChIKey of [(1R,2S,6S,7S,10R,11S,16S,18S,19R)-19-acetylperoxy-6-(furan-3-yl)-2,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-18-yl] acetate?

The InChIKey is RDTHSEPEAGEPPU-AVIREYSZSA-N. The full InChI is InChI=1S/C30H36O13/c1-15(31)39-23-24(3,4)19-10-20(33)38-14-26(19)18-6-8-25(5)22(17-7-9-37-12-17)40-21(34)11-29(25,35)27(18)13-28(23,30(26,36)42-27)43-41-16(2)32/h7,9,12,18-19,22-23,35-36H,6,8,10-11,13-14H2,1-5H3/t18-,19+,22+,23+,25+,26-,27-,28-,29+,30?/m1/s1.

What are the key properties of [(1R,2S,6S,7S,10R,11S,16S,18S,19R)-19-acetylperoxy-6-(furan-3-yl)-2,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-18-yl] acetate?

[(1R,2S,6S,7S,10R,11S,16S,18S,19R)-19-acetylperoxy-6-(furan-3-yl)-2,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-18-yl] acetate has a molecular weight of 604.61 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,6S,7S,10R,11S,16S,18S,19R)-19-acetylperoxy-6-(furan-3-yl)-2,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-18-yl] acetate is sourced from PubChem (CID 163042833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).