[(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11,12-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate

C28H36O12 — CID 44575512

IUPAC[(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11,12-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](O)[C@H](C)[C@H]2[C@@]1(C)[C@]1(OC(C)=O)[C@@H](OC(C)=O)C/C(C)=C\[C@@H]3OC(=O)[C@@]4(C)O[C@]34[C@]21OC(C)=O
InChIInChI=1S/C28H36O12/c1-12-9-20(36-15(4)30)26(38-16(5)31)24(7)19(35-14(3)29)11-18(33)13(2)22(24)28(26,39-17(6)32)27-21(10-12)37-23(34)25(27,8)40-27/h10,13,18-22,33H,9,11H2,1-8H3/b12-10-/t13-,18-,19-,20-,21-,22-,24-,25+,26+,27+,28-/m0/s1
InChIKeyAUEFUUCAYXEJJT-FBNOZLGZSA-N
MW564.58 g/mol
LogP1.29
Rot. Bonds4

About [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11,12-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate

[(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11,12-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate (PubChem CID 44575512) has the molecular formula C28H36O12 and a molecular weight of 564.58 g/mol. Its IUPAC name is [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11,12-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11,12-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate
PubChem CID44575512
Molecular FormulaC28H36O12
Molecular Weight564.58 g/mol
Exact Mass564.22
IUPAC Name[(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11,12-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](O)[C@H](C)[C@H]2[C@@]1(C)[C@]1(OC(C)=O)[C@@H](OC(C)=O)C/C(C)=C\[C@@H]3OC(=O)[C@@]4(C)O[C@]34[C@]21OC(C)=O
InChIInChI=1S/C28H36O12/c1-12-9-20(36-15(4)30)26(38-16(5)31)24(7)19(35-14(3)29)11-18(33)13(2)22(24)28(26,39-17(6)32)27-21(10-12)37-23(34)25(27,8)40-27/h10,13,18-22,33H,9,11H2,1-8H3/b12-10-/t13-,18-,19-,20-,21-,22-,24-,25+,26+,27+,28-/m0/s1
InChIKeyAUEFUUCAYXEJJT-FBNOZLGZSA-N
XLogP1.29
TPSA164.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.58
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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,11S,12S,13R,14S,16S,17R,18S)-1,11,12-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11,12-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate?
The IUPAC name of [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11,12-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate (CID 44575512) is [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11,12-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate.
What is the SMILES notation for [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11,12-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate?
The canonical SMILES for [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11,12-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate is CC(=O)O[C@H]1C[C@H](O)[C@H](C)[C@H]2[C@@]1(C)[C@]1(OC(C)=O)[C@@H](OC(C)=O)C/C(C)=C\[C@@H]3OC(=O)[C@@]4(C)O[C@]34[C@]21OC(C)=O.
What is the InChIKey of [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11,12-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate?
The InChIKey is AUEFUUCAYXEJJT-FBNOZLGZSA-N. The full InChI is InChI=1S/C28H36O12/c1-12-9-20(36-15(4)30)26(38-16(5)31)24(7)19(35-14(3)29)11-18(33)13(2)22(24)28(26,39-17(6)32)27-21(10-12)37-23(34)25(27,8)40-27/h10,13,18-22,33H,9,11H2,1-8H3/b12-10-/t13-,18-,19-,20-,21-,22-,24-,25+,26+,27+,28-/m0/s1.
What are the key properties of [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11,12-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate?
[(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11,12-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate has a molecular weight of 564.58 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7S,8Z,11S,12S,13R,14S,16S,17R,18S)-1,11,12-triacetyloxy-16-hydroxy-4,9,13,17-tetramethyl-5-oxo-3,6-dioxapentacyclo[10.6.0.02,4.02,7.013,18]octadec-8-en-14-yl] acetate is sourced from PubChem (CID 44575512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).