[(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,18R)-12,14-diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl]methyl acetate

C26H36O11 — CID 101117912

IUPAC[(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,18R)-12,14-diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl]methyl acetate
SMILESCC(=O)OC/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](O)[C@H]2[C@@]3(C)O[C@H]3C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CC1
InChIInChI=1S/C26H36O11/c1-12-23(31)36-20-9-16(11-33-13(2)27)7-8-17(34-14(3)28)24(5)18(35-15(4)29)10-19-25(6,37-19)21(24)22(30)26(12,20)32/h9,12,17-22,30,32H,7-8,10-11H2,1-6H3/b16-9+/t12-,17+,18-,19-,20-,21+,22+,24-,25-,26-/m0/s1
InChIKeySERDASPZBFBYJK-BJLCGZHISA-N
MW524.56 g/mol
LogP0.97
Rot. Bonds4

About [(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,18R)-12,14-diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl]methyl acetate

[(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,18R)-12,14-diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl]methyl acetate (PubChem CID 101117912) has the molecular formula C26H36O11 and a molecular weight of 524.56 g/mol. Its IUPAC name is [(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,18R)-12,14-diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,18R)-12,14-diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl]methyl acetate
PubChem CID101117912
Molecular FormulaC26H36O11
Molecular Weight524.56 g/mol
Exact Mass524.23
IUPAC Name[(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,18R)-12,14-diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl]methyl acetate
SMILESCC(=O)OC/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](O)[C@H]2[C@@]3(C)O[C@H]3C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CC1
InChIInChI=1S/C26H36O11/c1-12-23(31)36-20-9-16(11-33-13(2)27)7-8-17(34-14(3)28)24(5)18(35-15(4)29)10-19-25(6,37-19)21(24)22(30)26(12,20)32/h9,12,17-22,30,32H,7-8,10-11H2,1-6H3/b16-9+/t12-,17+,18-,19-,20-,21+,22+,24-,25-,26-/m0/s1
InChIKeySERDASPZBFBYJK-BJLCGZHISA-N
XLogP0.97
TPSA158.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,18R)-12,14-diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,18R)-12,14-diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl]methyl acetate?
The IUPAC name of [(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,18R)-12,14-diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl]methyl acetate (CID 101117912) is [(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,18R)-12,14-diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,18R)-12,14-diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl]methyl acetate?
The canonical SMILES for [(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,18R)-12,14-diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl]methyl acetate is CC(=O)OC/C1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@H](O)[C@H]2[C@@]3(C)O[C@H]3C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CC1.
What is the InChIKey of [(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,18R)-12,14-diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl]methyl acetate?
The InChIKey is SERDASPZBFBYJK-BJLCGZHISA-N. The full InChI is InChI=1S/C26H36O11/c1-12-23(31)36-20-9-16(11-33-13(2)27)7-8-17(34-14(3)28)24(5)18(35-15(4)29)10-19-25(6,37-19)21(24)22(30)26(12,20)32/h9,12,17-22,30,32H,7-8,10-11H2,1-6H3/b16-9+/t12-,17+,18-,19-,20-,21+,22+,24-,25-,26-/m0/s1.
What are the key properties of [(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,18R)-12,14-diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl]methyl acetate?
[(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,18R)-12,14-diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl]methyl acetate has a molecular weight of 524.56 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,7S,8E,12R,13S,14S,16S,18R)-12,14-diacetyloxy-2,3-dihydroxy-4,13,18-trimethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-9-yl]methyl acetate is sourced from PubChem (CID 101117912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).