[(1S,2S,3R,4R,7S,8Z,10S,11R,12R,13S,16R,17S)-2,11,12-triacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] octanoate

C34H50O14 — CID 162875617

IUPAC[(1S,2S,3R,4R,7S,8Z,10S,11R,12R,13S,16R,17S)-2,11,12-triacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(C)=C\[C@@H]2OC(=O)[C@](C)(O)[C@]2(O)[C@@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H50O14/c1-9-10-11-12-13-14-24(39)48-25-18(2)17-23-34(43,33(8,42)30(40)47-23)29(46-21(5)37)27-31(6,16-15-22(38)32(27,7)41)28(45-20(4)36)26(25)44-19(3)35/h15-17,22-23,25-29,38,41-43H,9-14H2,1-8H3/b18-17-/t22-,23+,25+,26-,27-,28+,29+,31+,32-,33+,34-/m1/s1
InChIKeyIKMDEXGOQXZLGE-HBHAXLMPSA-N
MW682.76 g/mol
LogP1.73
Rot. Bonds10

About [(1S,2S,3R,4R,7S,8Z,10S,11R,12R,13S,16R,17S)-2,11,12-triacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] octanoate

[(1S,2S,3R,4R,7S,8Z,10S,11R,12R,13S,16R,17S)-2,11,12-triacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] octanoate (PubChem CID 162875617) has the molecular formula C34H50O14 and a molecular weight of 682.76 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7S,8Z,10S,11R,12R,13S,16R,17S)-2,11,12-triacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] octanoate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,7S,8Z,10S,11R,12R,13S,16R,17S)-2,11,12-triacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] octanoate
PubChem CID162875617
Molecular FormulaC34H50O14
Molecular Weight682.76 g/mol
Exact Mass682.32
IUPAC Name[(1S,2S,3R,4R,7S,8Z,10S,11R,12R,13S,16R,17S)-2,11,12-triacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(C)=C\[C@@H]2OC(=O)[C@](C)(O)[C@]2(O)[C@@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H50O14/c1-9-10-11-12-13-14-24(39)48-25-18(2)17-23-34(43,33(8,42)30(40)47-23)29(46-21(5)37)27-31(6,16-15-22(38)32(27,7)41)28(45-20(4)36)26(25)44-19(3)35/h15-17,22-23,25-29,38,41-43H,9-14H2,1-8H3/b18-17-/t22-,23+,25+,26-,27-,28+,29+,31+,32-,33+,34-/m1/s1
InChIKeyIKMDEXGOQXZLGE-HBHAXLMPSA-N
XLogP1.73
TPSA212.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.76
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4R,7S,8Z,10S,11R,12R,13S,16R,17S)-2,11,12-triacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,7S,8Z,10S,11R,12R,13S,16R,17S)-2,11,12-triacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] octanoate?
The IUPAC name of [(1S,2S,3R,4R,7S,8Z,10S,11R,12R,13S,16R,17S)-2,11,12-triacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] octanoate (CID 162875617) is [(1S,2S,3R,4R,7S,8Z,10S,11R,12R,13S,16R,17S)-2,11,12-triacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] octanoate.
What is the SMILES notation for [(1S,2S,3R,4R,7S,8Z,10S,11R,12R,13S,16R,17S)-2,11,12-triacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] octanoate?
The canonical SMILES for [(1S,2S,3R,4R,7S,8Z,10S,11R,12R,13S,16R,17S)-2,11,12-triacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(C)=C\[C@@H]2OC(=O)[C@](C)(O)[C@]2(O)[C@@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,3R,4R,7S,8Z,10S,11R,12R,13S,16R,17S)-2,11,12-triacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] octanoate?
The InChIKey is IKMDEXGOQXZLGE-HBHAXLMPSA-N. The full InChI is InChI=1S/C34H50O14/c1-9-10-11-12-13-14-24(39)48-25-18(2)17-23-34(43,33(8,42)30(40)47-23)29(46-21(5)37)27-31(6,16-15-22(38)32(27,7)41)28(45-20(4)36)26(25)44-19(3)35/h15-17,22-23,25-29,38,41-43H,9-14H2,1-8H3/b18-17-/t22-,23+,25+,26-,27-,28+,29+,31+,32-,33+,34-/m1/s1.
What are the key properties of [(1S,2S,3R,4R,7S,8Z,10S,11R,12R,13S,16R,17S)-2,11,12-triacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] octanoate?
[(1S,2S,3R,4R,7S,8Z,10S,11R,12R,13S,16R,17S)-2,11,12-triacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] octanoate has a molecular weight of 682.76 g/mol, XLogP of 1.73, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,7S,8Z,10S,11R,12R,13S,16R,17S)-2,11,12-triacetyloxy-3,4,16,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-10-yl] octanoate is sourced from PubChem (CID 162875617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).