[(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate

C25H32O11 — CID 163030970

IUPAC[(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@H]1C[C@@]2(C)OC(=O)[C@H](CC)[C@]2(O)CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C25H32O11/c1-6-15-22(30)36-24(5)9-16(33-20(28)12(2)10-26)17-14(11-32-13(3)27)21(29)34-18(17)19-23(4,35-19)7-8-25(15,24)31/h15-16,18-19,26,31H,2,6-11H2,1,3-5H3/t15-,16-,18-,19-,23+,24+,25+/m0/s1
InChIKeyPWMYDLPGNYMRRV-WXQJDFHXSA-N
MW508.52 g/mol
LogP0.65
Rot. Bonds6

About [(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate

[(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 163030970) has the molecular formula C25H32O11 and a molecular weight of 508.52 g/mol. Its IUPAC name is [(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID163030970
Molecular FormulaC25H32O11
Molecular Weight508.52 g/mol
Exact Mass508.19
IUPAC Name[(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@H]1C[C@@]2(C)OC(=O)[C@H](CC)[C@]2(O)CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12
InChIInChI=1S/C25H32O11/c1-6-15-22(30)36-24(5)9-16(33-20(28)12(2)10-26)17-14(11-32-13(3)27)21(29)34-18(17)19-23(4,35-19)7-8-25(15,24)31/h15-16,18-19,26,31H,2,6-11H2,1,3-5H3/t15-,16-,18-,19-,23+,24+,25+/m0/s1
InChIKeyPWMYDLPGNYMRRV-WXQJDFHXSA-N
XLogP0.65
TPSA158.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate with MolForge

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Related Compounds

[8-acetyl-15-(acetyloxymethyl)-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadeca-7,14-dien-13-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162897789
[(1R,2R,4S,7S,9R,11R)-13-(acetyloxymethyl)-4,9-dimethyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadec-12-en-11-yl] 2-methylprop-2-enoate
CID 162942649
[(1S,2R,4R,7S,9S)-13-(acetyloxymethyl)-9-(hydroxymethyl)-4-methyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadeca-5,12-dien-11-yl] 2-methylprop-2-enoate
CID 177433316
[12-(acetyloxymethyl)-8-formyl-4-methyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-10-yl] 2-methylpropanoate
CID 163031533
[(1S,2E,8S,10R,11R)-6-(acetyloxymethyl)-11-hydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162903676
[(1S,2R,4R,5Z,7S,9S)-9,13-bis(acetyloxymethyl)-4-methyl-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadeca-5,12-dien-11-yl] 2-methylpropanoate
CID 45359856
[(1S,8S,10S)-6-(acetyloxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162924080
(11-ethyl-7-hydroxy-7,14-dimethyl-2-methylidene-3,12-dioxo-4,13,17-trioxatetracyclo[8.6.1.01,5.010,14]heptadec-5-en-16-yl) 2-(acetyloxymethyl)prop-2-enoate
CID 162997834
[10-hydroxy-11-methoxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162989038
[(1S,2S,4R,7E,8R,11R)-7-ethylidene-8-hydroxy-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4,11-dimethyl-6,13-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-2-yl] 2-(hydroxymethyl)prop-2-enoate
CID 38346727
[(1R,2R,4S,10S,11S)-11-hydroxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] 2-methylprop-2-enoate
CID 162849817
[(4R,5aR,6R,9aS,9bR)-6-hydroxy-3-(hydroxymethyl)-5a-methyl-9-methylidene-2-oxo-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
CID 101288309

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate (CID 163030970) is [(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)O[C@H]1C[C@@]2(C)OC(=O)[C@H](CC)[C@]2(O)CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12.
What is the InChIKey of [(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is PWMYDLPGNYMRRV-WXQJDFHXSA-N. The full InChI is InChI=1S/C25H32O11/c1-6-15-22(30)36-24(5)9-16(33-20(28)12(2)10-26)17-14(11-32-13(3)27)21(29)34-18(17)19-23(4,35-19)7-8-25(15,24)31/h15-16,18-19,26,31H,2,6-11H2,1,3-5H3/t15-,16-,18-,19-,23+,24+,25+/m0/s1.
What are the key properties of [(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate?
[(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 508.52 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7R,8R,11R,13S)-15-(acetyloxymethyl)-8-ethyl-7-hydroxy-4,11-dimethyl-9,16-dioxo-3,10,17-trioxatetracyclo[12.3.0.02,4.07,11]heptadec-14-en-13-yl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 163030970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).