[(1S,2S,3S,4R,5S,7S,8R,9R,10S,11R,12Z,14S,17S)-2,5,7,9-tetraacetyloxy-10-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] butanoate

C32H44O14 — CID 10078026

IUPAC[(1S,2S,3S,4R,5S,7S,8R,9R,10S,11R,12Z,14S,17S)-2,5,7,9-tetraacetyloxy-10-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] butanoate
SMILESCCCC(=O)O[C@@H]1/C(C)=C\[C@@H]2OC(=O)[C@@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C32H44O14/c1-10-11-23(37)45-26-14(2)12-22-32(31(9,46-32)29(39)44-22)27(42-18(6)35)24-15(3)20(40-16(4)33)13-21(41-17(5)34)30(24,8)28(25(26)38)43-19(7)36/h12,15,20-22,24-28,38H,10-11,13H2,1-9H3/b14-12-/t15-,20-,21-,22-,24+,25-,26+,27-,28-,30-,31+,32-/m0/s1
InChIKeyUJCIDXVYVOGYCI-NVUQLQKNSA-N
MW652.69 g/mol
LogP1.86
Rot. Bonds7

About [(1S,2S,3S,4R,5S,7S,8R,9R,10S,11R,12Z,14S,17S)-2,5,7,9-tetraacetyloxy-10-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] butanoate

[(1S,2S,3S,4R,5S,7S,8R,9R,10S,11R,12Z,14S,17S)-2,5,7,9-tetraacetyloxy-10-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] butanoate (PubChem CID 10078026) has the molecular formula C32H44O14 and a molecular weight of 652.69 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5S,7S,8R,9R,10S,11R,12Z,14S,17S)-2,5,7,9-tetraacetyloxy-10-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] butanoate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5S,7S,8R,9R,10S,11R,12Z,14S,17S)-2,5,7,9-tetraacetyloxy-10-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] butanoate
PubChem CID10078026
Molecular FormulaC32H44O14
Molecular Weight652.69 g/mol
Exact Mass652.27
IUPAC Name[(1S,2S,3S,4R,5S,7S,8R,9R,10S,11R,12Z,14S,17S)-2,5,7,9-tetraacetyloxy-10-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] butanoate
SMILESCCCC(=O)O[C@@H]1/C(C)=C\[C@@H]2OC(=O)[C@@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C32H44O14/c1-10-11-23(37)45-26-14(2)12-22-32(31(9,46-32)29(39)44-22)27(42-18(6)35)24-15(3)20(40-16(4)33)13-21(41-17(5)34)30(24,8)28(25(26)38)43-19(7)36/h12,15,20-22,24-28,38H,10-11,13H2,1-9H3/b14-12-/t15-,20-,21-,22-,24+,25-,26+,27-,28-,30-,31+,32-/m0/s1
InChIKeyUJCIDXVYVOGYCI-NVUQLQKNSA-N
XLogP1.86
TPSA190.56 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.69
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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,3S,4R,5S,7S,8R,9R,10S,11R,12Z,14S,17S)-2,5,7,9-tetraacetyloxy-10-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5S,7S,8R,9R,10S,11R,12Z,14S,17S)-2,5,7,9-tetraacetyloxy-10-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] butanoate?
The IUPAC name of [(1S,2S,3S,4R,5S,7S,8R,9R,10S,11R,12Z,14S,17S)-2,5,7,9-tetraacetyloxy-10-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] butanoate (CID 10078026) is [(1S,2S,3S,4R,5S,7S,8R,9R,10S,11R,12Z,14S,17S)-2,5,7,9-tetraacetyloxy-10-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] butanoate.
What is the SMILES notation for [(1S,2S,3S,4R,5S,7S,8R,9R,10S,11R,12Z,14S,17S)-2,5,7,9-tetraacetyloxy-10-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] butanoate?
The canonical SMILES for [(1S,2S,3S,4R,5S,7S,8R,9R,10S,11R,12Z,14S,17S)-2,5,7,9-tetraacetyloxy-10-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] butanoate is CCCC(=O)O[C@@H]1/C(C)=C\[C@@H]2OC(=O)[C@@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@@H](C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)[C@H]1O.
What is the InChIKey of [(1S,2S,3S,4R,5S,7S,8R,9R,10S,11R,12Z,14S,17S)-2,5,7,9-tetraacetyloxy-10-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] butanoate?
The InChIKey is UJCIDXVYVOGYCI-NVUQLQKNSA-N. The full InChI is InChI=1S/C32H44O14/c1-10-11-23(37)45-26-14(2)12-22-32(31(9,46-32)29(39)44-22)27(42-18(6)35)24-15(3)20(40-16(4)33)13-21(41-17(5)34)30(24,8)28(25(26)38)43-19(7)36/h12,15,20-22,24-28,38H,10-11,13H2,1-9H3/b14-12-/t15-,20-,21-,22-,24+,25-,26+,27-,28-,30-,31+,32-/m0/s1.
What are the key properties of [(1S,2S,3S,4R,5S,7S,8R,9R,10S,11R,12Z,14S,17S)-2,5,7,9-tetraacetyloxy-10-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] butanoate?
[(1S,2S,3S,4R,5S,7S,8R,9R,10S,11R,12Z,14S,17S)-2,5,7,9-tetraacetyloxy-10-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] butanoate has a molecular weight of 652.69 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5S,7S,8R,9R,10S,11R,12Z,14S,17S)-2,5,7,9-tetraacetyloxy-10-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] butanoate is sourced from PubChem (CID 10078026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).