[(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12,14-diacetyloxy-1-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-16-yl] acetate

C26H34O10 — CID 44575517

IUPAC[(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12,14-diacetyloxy-1-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]([C@H]1C)[C@]1(O)[C@@]2(OC(C)=O)CC/C(C)=C\[C@@H]2OC(=O)[C@@]3(C)O[C@@]213
InChIInChI=1S/C26H34O10/c1-12-8-9-24(35-16(5)29)22(6)18(33-15(4)28)11-17(32-14(3)27)13(2)20(22)25(24,31)26-19(10-12)34-21(30)23(26,7)36-26/h10,13,17-20,31H,8-9,11H2,1-7H3/b12-10-/t13-,17-,18-,19-,20-,22-,23+,24+,25-,26+/m0/s1
InChIKeyXCFTUEKBYWIJDG-ORWZVTHWSA-N
MW506.55 g/mol
LogP1.75
Rot. Bonds3

About [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12,14-diacetyloxy-1-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-16-yl] acetate

[(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12,14-diacetyloxy-1-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-16-yl] acetate (PubChem CID 44575517) has the molecular formula C26H34O10 and a molecular weight of 506.55 g/mol. Its IUPAC name is [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12,14-diacetyloxy-1-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-16-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12,14-diacetyloxy-1-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-16-yl] acetate
PubChem CID44575517
Molecular FormulaC26H34O10
Molecular Weight506.55 g/mol
Exact Mass506.22
IUPAC Name[(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12,14-diacetyloxy-1-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-16-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]([C@H]1C)[C@]1(O)[C@@]2(OC(C)=O)CC/C(C)=C\[C@@H]2OC(=O)[C@@]3(C)O[C@@]213
InChIInChI=1S/C26H34O10/c1-12-8-9-24(35-16(5)29)22(6)18(33-15(4)28)11-17(32-14(3)27)13(2)20(22)25(24,31)26-19(10-12)34-21(30)23(26,7)36-26/h10,13,17-20,31H,8-9,11H2,1-7H3/b12-10-/t13-,17-,18-,19-,20-,22-,23+,24+,25-,26+/m0/s1
InChIKeyXCFTUEKBYWIJDG-ORWZVTHWSA-N
XLogP1.75
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12,14-diacetyloxy-1-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12,14-diacetyloxy-1-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-16-yl] acetate?
The IUPAC name of [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12,14-diacetyloxy-1-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-16-yl] acetate (CID 44575517) is [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12,14-diacetyloxy-1-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-16-yl] acetate.
What is the SMILES notation for [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12,14-diacetyloxy-1-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-16-yl] acetate?
The canonical SMILES for [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12,14-diacetyloxy-1-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-16-yl] acetate is CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]([C@H]1C)[C@]1(O)[C@@]2(OC(C)=O)CC/C(C)=C\[C@@H]2OC(=O)[C@@]3(C)O[C@@]213.
What is the InChIKey of [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12,14-diacetyloxy-1-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-16-yl] acetate?
The InChIKey is XCFTUEKBYWIJDG-ORWZVTHWSA-N. The full InChI is InChI=1S/C26H34O10/c1-12-8-9-24(35-16(5)29)22(6)18(33-15(4)28)11-17(32-14(3)27)13(2)20(22)25(24,31)26-19(10-12)34-21(30)23(26,7)36-26/h10,13,17-20,31H,8-9,11H2,1-7H3/b12-10-/t13-,17-,18-,19-,20-,22-,23+,24+,25-,26+/m0/s1.
What are the key properties of [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12,14-diacetyloxy-1-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-16-yl] acetate?
[(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12,14-diacetyloxy-1-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-16-yl] acetate has a molecular weight of 506.55 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7S,8Z,12R,13R,14S,16S,17R,18S)-12,14-diacetyloxy-1-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-16-yl] acetate is sourced from PubChem (CID 44575517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).