[4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-15-methyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate

C32H40O12 — CID 53233198

IUPAC[4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-15-methyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
SMILESCC(=O)OC1C(=O)C2C(C(O)CC3C4(C)C(OC(C)=O)CC(O)C23COC4OC(=O)C(C)C)C23OC2CC(c2ccoc2)C13
InChIInChI=1S/C32H40O12/c1-13(2)28(38)43-29-30(5)19-9-18(35)24-25(31(19,12-40-29)20(36)10-21(30)41-14(3)33)26(37)27(42-15(4)34)23-17(16-6-7-39-11-16)8-22-32(23,24)44-22/h6-7,11,13,17-25,27,29,35-36H,8-10,12H2,1-5H3
InChIKeyLCZMKAHELXTYJX-UHFFFAOYSA-N
MW616.66 g/mol
LogP1.89
Rot. Bonds5

About [4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-15-methyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate

[4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-15-methyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate (PubChem CID 53233198) has the molecular formula C32H40O12 and a molecular weight of 616.66 g/mol. Its IUPAC name is [4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-15-methyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-15-methyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
PubChem CID53233198
Molecular FormulaC32H40O12
Molecular Weight616.66 g/mol
Exact Mass616.25
IUPAC Name[4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-15-methyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
SMILESCC(=O)OC1C(=O)C2C(C(O)CC3C4(C)C(OC(C)=O)CC(O)C23COC4OC(=O)C(C)C)C23OC2CC(c2ccoc2)C13
InChIInChI=1S/C32H40O12/c1-13(2)28(38)43-29-30(5)19-9-18(35)24-25(31(19,12-40-29)20(36)10-21(30)41-14(3)33)26(37)27(42-15(4)34)23-17(16-6-7-39-11-16)8-22-32(23,24)44-22/h6-7,11,13,17-25,27,29,35-36H,8-10,12H2,1-5H3
InChIKeyLCZMKAHELXTYJX-UHFFFAOYSA-N
XLogP1.89
TPSA171.33 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-15-methyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(1S,2R,4R,5R,6S,8R,10R,11S,12R,14R,15R,16S,19S,21R)-21-acetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
CID 163072532
[(1S,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
CID 163007005
[4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
CID 5352038
[(1S,2R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
CID 162661843
[(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20S,21R)-4,20-diacetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
CID 162846915
[4,15-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3-oxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icos-8-en-20-yl] acetate
CID 162875124
[(1S,4R,5S,6S,10R,11R,13R,14R,15S,18S,20R)-4,15-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3-oxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icos-8-en-20-yl] acetate
CID 162875125
[(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate
CID 177390970
[4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
CID 162844907
[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-4,20,21-triacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
CID 10032674
[(1S,2R,4R,5S,6R,8S,10R,11S,12S,14R,15R,16S,19R,20R,21R)-4,19,20-triacetyloxy-6-(furan-3-yl)-12,21-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
CID 162844908
[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] butanoate
CID 54581007

Frequently Asked Questions

What is the IUPAC name of [4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-15-methyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate?
The IUPAC name of [4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-15-methyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate (CID 53233198) is [4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-15-methyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate.
What is the SMILES notation for [4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-15-methyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate?
The canonical SMILES for [4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-15-methyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate is CC(=O)OC1C(=O)C2C(C(O)CC3C4(C)C(OC(C)=O)CC(O)C23COC4OC(=O)C(C)C)C23OC2CC(c2ccoc2)C13.
What is the InChIKey of [4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-15-methyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate?
The InChIKey is LCZMKAHELXTYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O12/c1-13(2)28(38)43-29-30(5)19-9-18(35)24-25(31(19,12-40-29)20(36)10-21(30)41-14(3)33)26(37)27(42-15(4)34)23-17(16-6-7-39-11-16)8-22-32(23,24)44-22/h6-7,11,13,17-25,27,29,35-36H,8-10,12H2,1-5H3.
What are the key properties of [4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-15-methyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate?
[4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-15-methyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate has a molecular weight of 616.66 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-15-methyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate is sourced from PubChem (CID 53233198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).