[(1S,2R,6S,7S,10R,11R,16S,18S,19R,20S)-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 163042834

IUPAC[(1S,2R,6S,7S,10R,11R,16S,18S,19R,20S)-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
SMILESCC(=O)OO[C@@]12C[C@]34O[C@@]1(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
InChIInChI=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
InChIKeyRDTHSEPEAGEPPU-BDZPPJRJSA-N
MW604.61 g/mol
LogP2.03
Rot. Bonds4

About [(1S,2R,6S,7S,10R,11R,16S,18S,19R,20S)-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

[(1S,2R,6S,7S,10R,11R,16S,18S,19R,20S)-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 163042834) has the molecular formula C30H36O13 and a molecular weight of 604.61 g/mol. Its IUPAC name is [(1S,2R,6S,7S,10R,11R,16S,18S,19R,20S)-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[(1S,2R,6S,7S,10R,11R,16S,18S,19R,20S)-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 CID163042834
Molecular FormulaC30H36O13
Molecular Weight604.61 g/mol
Exact Mass604.22
IUPAC Name[(1S,2R,6S,7S,10R,11R,16S,18S,19R,20S)-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
SMILESCC(=O)OO[C@@]12C[C@]34O[C@@]1(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
InChIInChI=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
InChIKeyRDTHSEPEAGEPPU-BDZPPJRJSA-N
XLogP2.03
TPSA177.26 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}

Analyze [(1S,2R,6S,7S,10R,11R,16S,18S,19R,20S)-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 with MolForge

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Related Compounds

[(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
(1S,2R,6R,7R,10R,11S,16S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione
CID 163002790
[(1R,2R,7S,10R,12S,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate
CID 101211609
[(1R,2S,7S,8R,9R,10R,11R,12S,16R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate
CID 162865850
[(1R,2S,7S,8R,9R,10R,11R,12R,17R,18S,19S,20R,22S)-9,18,22-triacetyloxy-12-(furan-3-yl)-8,17,19,20-tetrahydroxy-1,11-dimethyl-4,14-dioxo-5,13-dioxahexacyclo[17.2.1.02,7.07,20.08,17.011,16]docosan-10-yl] acetate
CID 177416076
methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate
CID 178037346
methyl 2-[14-acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-12-yl]-2-hydroxyacetate
CID 163023532
[(E)-[(1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-ylidene]amino] acetate
CID 177418052
[(1S,2R,7R,10S,11R,13R,14S,15S,18S,19S)-18-(furan-3-yl)-9,9,13,14,15,19-hexamethyl-5,12,16-trioxo-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicosan-11-yl] acetate
CID 162947986
[(2R,7S,10R,11R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-11-yl] acetate
CID 162968319
[(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate
CID 162905459
[(1S,2R,7S,10R,11R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-11-yl] acetate
CID 95223057

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,7S,10R,11R,16S,18S,19R,20S)-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 [(1S,2R,6S,7S,10R,11R,16S,18S,19R,20S)-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 163042834) is [(1S,2R,6S,7S,10R,11R,16S,18S,19R,20S)-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 [(1S,2R,6S,7S,10R,11R,16S,18S,19R,20S)-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 [(1S,2R,6S,7S,10R,11R,16S,18S,19R,20S)-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@]34O[C@@]1(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 [(1S,2R,6S,7S,10R,11R,16S,18S,19R,20S)-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-BDZPPJRJSA-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 [(1S,2R,6S,7S,10R,11R,16S,18S,19R,20S)-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?
[(1S,2R,6S,7S,10R,11R,16S,18S,19R,20S)-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 [(1S,2R,6S,7S,10R,11R,16S,18S,19R,20S)-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 163042834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).