(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,22R)-5,14,22-trimethyl-8-phenylmethoxy-7-(phenylmethoxymethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosane

C37H50O7 — CID 134931290

IUPAC(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,22R)-5,14,22-trimethyl-8-phenylmethoxy-7-(phenylmethoxymethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosane
SMILESC[C@@H]1C[C@@H]2O[C@@H]3C[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)OCCC[C@@H]3O[C@H]12
InChIInChI=1S/C37H50O7/c1-25-19-30-31(41-28-16-17-36(2)33(43-35(25)28)15-10-18-40-36)21-37(3)34(42-30)20-29(39-23-27-13-8-5-9-14-27)32(44-37)24-38-22-26-11-6-4-7-12-26/h4-9,11-14,25,28-35H,10,15-24H2,1-3H3/t25-,28+,29+,30+,31-,32-,33+,34-,35-,36-,37+/m1/s1
InChIKeyXFUIYZBJDNJQKL-VBCKHQLLSA-N
MW606.80 g/mol
LogP6.40
Rot. Bonds7

About (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,22R)-5,14,22-trimethyl-8-phenylmethoxy-7-(phenylmethoxymethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosane

(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,22R)-5,14,22-trimethyl-8-phenylmethoxy-7-(phenylmethoxymethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosane (PubChem CID 134931290) has the molecular formula C37H50O7 and a molecular weight of 606.80 g/mol. Its IUPAC name is (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,22R)-5,14,22-trimethyl-8-phenylmethoxy-7-(phenylmethoxymethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosane.

Molecular Properties

Compound Name(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,22R)-5,14,22-trimethyl-8-phenylmethoxy-7-(phenylmethoxymethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosane
PubChem CID134931290
Molecular FormulaC37H50O7
Molecular Weight606.80 g/mol
Exact Mass606.36
IUPAC Name(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,22R)-5,14,22-trimethyl-8-phenylmethoxy-7-(phenylmethoxymethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosane
SMILESC[C@@H]1C[C@@H]2O[C@@H]3C[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)OCCC[C@@H]3O[C@H]12
InChIInChI=1S/C37H50O7/c1-25-19-30-31(41-28-16-17-36(2)33(43-35(25)28)15-10-18-40-36)21-37(3)34(42-30)20-29(39-23-27-13-8-5-9-14-27)32(44-37)24-38-22-26-11-6-4-7-12-26/h4-9,11-14,25,28-35H,10,15-24H2,1-3H3/t25-,28+,29+,30+,31-,32-,33+,34-,35-,36-,37+/m1/s1
InChIKeyXFUIYZBJDNJQKL-VBCKHQLLSA-N
XLogP6.40
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,22R)-5,14,22-trimethyl-8-phenylmethoxy-7-(phenylmethoxymethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,22R)-5,14,22-trimethyl-8-phenylmethoxy-7-(phenylmethoxymethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosane?
The IUPAC name of (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,22R)-5,14,22-trimethyl-8-phenylmethoxy-7-(phenylmethoxymethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosane (CID 134931290) is (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,22R)-5,14,22-trimethyl-8-phenylmethoxy-7-(phenylmethoxymethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosane.
What is the SMILES notation for (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,22R)-5,14,22-trimethyl-8-phenylmethoxy-7-(phenylmethoxymethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosane?
The canonical SMILES for (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,22R)-5,14,22-trimethyl-8-phenylmethoxy-7-(phenylmethoxymethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosane is C[C@@H]1C[C@@H]2O[C@@H]3C[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)OCCC[C@@H]3O[C@H]12.
What is the InChIKey of (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,22R)-5,14,22-trimethyl-8-phenylmethoxy-7-(phenylmethoxymethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosane?
The InChIKey is XFUIYZBJDNJQKL-VBCKHQLLSA-N. The full InChI is InChI=1S/C37H50O7/c1-25-19-30-31(41-28-16-17-36(2)33(43-35(25)28)15-10-18-40-36)21-37(3)34(42-30)20-29(39-23-27-13-8-5-9-14-27)32(44-37)24-38-22-26-11-6-4-7-12-26/h4-9,11-14,25,28-35H,10,15-24H2,1-3H3/t25-,28+,29+,30+,31-,32-,33+,34-,35-,36-,37+/m1/s1.
What are the key properties of (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,22R)-5,14,22-trimethyl-8-phenylmethoxy-7-(phenylmethoxymethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosane?
(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,22R)-5,14,22-trimethyl-8-phenylmethoxy-7-(phenylmethoxymethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosane has a molecular weight of 606.80 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,22R)-5,14,22-trimethyl-8-phenylmethoxy-7-(phenylmethoxymethyl)-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosane is sourced from PubChem (CID 134931290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).