[(1S,4S,8R,9R,16S,17R,19S,21R)-3,6,6,11,11,18,18,21-octamethyl-22-oxo-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-19-yl] dodecanoate

C38H58O7 — CID 59052769

IUPAC[(1S,4S,8R,9R,16S,17R,19S,21R)-3,6,6,11,11,18,18,21-octamethyl-22-oxo-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-19-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@@H]5OC(C)(C)O[C@@]53[C@@H]3OC(C)(C)OCC3=C[C@H](C4=O)[C@@H]1C2(C)C
InChIInChI=1S/C38H58O7/c1-10-11-12-13-14-15-16-17-18-19-28(39)42-37-22-25(3)36-21-24(2)31-38(36,45-35(8,9)43-31)32-26(23-41-34(6,7)44-32)20-27(30(36)40)29(37)33(37,4)5/h20-21,25,27,29,31-32H,10-19,22-23H2,1-9H3/t25-,27+,29-,31+,32-,36+,37+,38-/m1/s1
InChIKeyXXQXNEVSZVRKIN-UONITPMVSA-N
MW626.87 g/mol
LogP8.00
Rot. Bonds11

About [(1S,4S,8R,9R,16S,17R,19S,21R)-3,6,6,11,11,18,18,21-octamethyl-22-oxo-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-19-yl] dodecanoate

[(1S,4S,8R,9R,16S,17R,19S,21R)-3,6,6,11,11,18,18,21-octamethyl-22-oxo-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-19-yl] dodecanoate (PubChem CID 59052769) has the molecular formula C38H58O7 and a molecular weight of 626.87 g/mol. Its IUPAC name is [(1S,4S,8R,9R,16S,17R,19S,21R)-3,6,6,11,11,18,18,21-octamethyl-22-oxo-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-19-yl] dodecanoate.

Molecular Properties

Compound Name[(1S,4S,8R,9R,16S,17R,19S,21R)-3,6,6,11,11,18,18,21-octamethyl-22-oxo-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-19-yl] dodecanoate
PubChem CID59052769
Molecular FormulaC38H58O7
Molecular Weight626.87 g/mol
Exact Mass626.42
IUPAC Name[(1S,4S,8R,9R,16S,17R,19S,21R)-3,6,6,11,11,18,18,21-octamethyl-22-oxo-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-19-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@@H]5OC(C)(C)O[C@@]53[C@@H]3OC(C)(C)OCC3=C[C@H](C4=O)[C@@H]1C2(C)C
InChIInChI=1S/C38H58O7/c1-10-11-12-13-14-15-16-17-18-19-28(39)42-37-22-25(3)36-21-24(2)31-38(36,45-35(8,9)43-31)32-26(23-41-34(6,7)44-32)20-27(30(36)40)29(37)33(37,4)5/h20-21,25,27,29,31-32H,10-19,22-23H2,1-9H3/t25-,27+,29-,31+,32-,36+,37+,38-/m1/s1
InChIKeyXXQXNEVSZVRKIN-UONITPMVSA-N
XLogP8.00
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.87
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,4S,8R,9R,16S,17R,19S,21R)-3,6,6,11,11,18,18,21-octamethyl-22-oxo-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-19-yl] dodecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,8R,9R,16S,17R,19S,21R)-3,6,6,11,11,18,18,21-octamethyl-22-oxo-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-19-yl] dodecanoate?
The IUPAC name of [(1S,4S,8R,9R,16S,17R,19S,21R)-3,6,6,11,11,18,18,21-octamethyl-22-oxo-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-19-yl] dodecanoate (CID 59052769) is [(1S,4S,8R,9R,16S,17R,19S,21R)-3,6,6,11,11,18,18,21-octamethyl-22-oxo-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-19-yl] dodecanoate.
What is the SMILES notation for [(1S,4S,8R,9R,16S,17R,19S,21R)-3,6,6,11,11,18,18,21-octamethyl-22-oxo-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-19-yl] dodecanoate?
The canonical SMILES for [(1S,4S,8R,9R,16S,17R,19S,21R)-3,6,6,11,11,18,18,21-octamethyl-22-oxo-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-19-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@@H]5OC(C)(C)O[C@@]53[C@@H]3OC(C)(C)OCC3=C[C@H](C4=O)[C@@H]1C2(C)C.
What is the InChIKey of [(1S,4S,8R,9R,16S,17R,19S,21R)-3,6,6,11,11,18,18,21-octamethyl-22-oxo-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-19-yl] dodecanoate?
The InChIKey is XXQXNEVSZVRKIN-UONITPMVSA-N. The full InChI is InChI=1S/C38H58O7/c1-10-11-12-13-14-15-16-17-18-19-28(39)42-37-22-25(3)36-21-24(2)31-38(36,45-35(8,9)43-31)32-26(23-41-34(6,7)44-32)20-27(30(36)40)29(37)33(37,4)5/h20-21,25,27,29,31-32H,10-19,22-23H2,1-9H3/t25-,27+,29-,31+,32-,36+,37+,38-/m1/s1.
What are the key properties of [(1S,4S,8R,9R,16S,17R,19S,21R)-3,6,6,11,11,18,18,21-octamethyl-22-oxo-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-19-yl] dodecanoate?
[(1S,4S,8R,9R,16S,17R,19S,21R)-3,6,6,11,11,18,18,21-octamethyl-22-oxo-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-19-yl] dodecanoate has a molecular weight of 626.87 g/mol, XLogP of 8.00, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,8R,9R,16S,17R,19S,21R)-3,6,6,11,11,18,18,21-octamethyl-22-oxo-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-19-yl] dodecanoate is sourced from PubChem (CID 59052769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).