(1R,4R,10S,12R,13R,15R,18R,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosane-2,16-dione

C32H56O12 — CID 11433635

IUPAC(1R,4R,10S,12R,13R,15R,18R,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosane-2,16-dione
SMILESCO[C@]1(C)O[C@H]2CCCCC[C@@H](C)OC(=O)[C@@H]3O[C@@](C)(OC)[C@](C)(OC)O[C@H]3CCCCC[C@@H](C)OC(=O)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C32H56O12/c1-21-17-13-11-15-19-24-26(44-32(6,38-10)30(4,36-8)42-24)28(34)40-22(2)18-14-12-16-20-23-25(27(33)39-21)43-31(5,37-9)29(3,35-7)41-23/h21-26H,11-20H2,1-10H3/t21-,22-,23+,24+,25-,26-,29-,30-,31-,32-/m1/s1
InChIKeyOIASJFSMRUPDEF-VVTVNQQLSA-N
MW632.79 g/mol
LogP4.78
Rot. Bonds4

About (1R,4R,10S,12R,13R,15R,18R,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosane-2,16-dione

(1R,4R,10S,12R,13R,15R,18R,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosane-2,16-dione (PubChem CID 11433635) has the molecular formula C32H56O12 and a molecular weight of 632.79 g/mol. Its IUPAC name is (1R,4R,10S,12R,13R,15R,18R,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosane-2,16-dione.

Molecular Properties

Compound Name(1R,4R,10S,12R,13R,15R,18R,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosane-2,16-dione
PubChem CID11433635
Molecular FormulaC32H56O12
Molecular Weight632.79 g/mol
Exact Mass632.38
IUPAC Name(1R,4R,10S,12R,13R,15R,18R,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosane-2,16-dione
SMILESCO[C@]1(C)O[C@H]2CCCCC[C@@H](C)OC(=O)[C@@H]3O[C@@](C)(OC)[C@](C)(OC)O[C@H]3CCCCC[C@@H](C)OC(=O)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C32H56O12/c1-21-17-13-11-15-19-24-26(44-32(6,38-10)30(4,36-8)42-24)28(34)40-22(2)18-14-12-16-20-23-25(27(33)39-21)43-31(5,37-9)29(3,35-7)41-23/h21-26H,11-20H2,1-10H3/t21-,22-,23+,24+,25-,26-,29-,30-,31-,32-/m1/s1
InChIKeyOIASJFSMRUPDEF-VVTVNQQLSA-N
XLogP4.78
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (1R,4R,10S,12R,13R,15R,18R,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosane-2,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,10S,12R,13R,15R,18R,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosane-2,16-dione?
The IUPAC name of (1R,4R,10S,12R,13R,15R,18R,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosane-2,16-dione (CID 11433635) is (1R,4R,10S,12R,13R,15R,18R,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosane-2,16-dione.
What is the SMILES notation for (1R,4R,10S,12R,13R,15R,18R,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosane-2,16-dione?
The canonical SMILES for (1R,4R,10S,12R,13R,15R,18R,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosane-2,16-dione is CO[C@]1(C)O[C@H]2CCCCC[C@@H](C)OC(=O)[C@@H]3O[C@@](C)(OC)[C@](C)(OC)O[C@H]3CCCCC[C@@H](C)OC(=O)[C@@H]2O[C@@]1(C)OC.
What is the InChIKey of (1R,4R,10S,12R,13R,15R,18R,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosane-2,16-dione?
The InChIKey is OIASJFSMRUPDEF-VVTVNQQLSA-N. The full InChI is InChI=1S/C32H56O12/c1-21-17-13-11-15-19-24-26(44-32(6,38-10)30(4,36-8)42-24)28(34)40-22(2)18-14-12-16-20-23-25(27(33)39-21)43-31(5,37-9)29(3,35-7)41-23/h21-26H,11-20H2,1-10H3/t21-,22-,23+,24+,25-,26-,29-,30-,31-,32-/m1/s1.
What are the key properties of (1R,4R,10S,12R,13R,15R,18R,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosane-2,16-dione?
(1R,4R,10S,12R,13R,15R,18R,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosane-2,16-dione has a molecular weight of 632.79 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,10S,12R,13R,15R,18R,24S,26R,27R)-12,13,26,27-tetramethoxy-4,12,13,18,26,27-hexamethyl-3,11,14,17,25,28-hexaoxatricyclo[22.4.0.010,15]octacosane-2,16-dione is sourced from PubChem (CID 11433635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).