[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate

C31H44O11 — CID 71465059

IUPAC[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CC[C@H]4C[C@H]5O[C@@H]6O[C@H](C)C[C@H](O)[C@]6(O)O[C@@H]5C[C@]4(CO)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1
InChIInChI=1S/C31H44O11/c1-15-8-24(34)31(37)27(39-15)41-21-10-18-4-5-20-19(29(18,14-32)11-22(21)42-31)6-7-28(3)26(17-9-25(35)38-13-17)23(40-16(2)33)12-30(20,28)36/h9,15,18-24,26-27,32,34,36-37H,4-8,10-14H2,1-3H3/t15-,18+,19+,20-,21-,22-,23-,24+,26+,27+,28-,29-,30+,31+/m1/s1
InChIKeyIWISXCDKKSONGC-MVELXVHSSA-N
MW592.68 g/mol
LogP1.34
Rot. Bonds3

About [(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate

[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate (PubChem CID 71465059) has the molecular formula C31H44O11 and a molecular weight of 592.68 g/mol. Its IUPAC name is [(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate
PubChem CID71465059
Molecular FormulaC31H44O11
Molecular Weight592.68 g/mol
Exact Mass592.29
IUPAC Name[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CC[C@H]4C[C@H]5O[C@@H]6O[C@H](C)C[C@H](O)[C@]6(O)O[C@@H]5C[C@]4(CO)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1
InChIInChI=1S/C31H44O11/c1-15-8-24(34)31(37)27(39-15)41-21-10-18-4-5-20-19(29(18,14-32)11-22(21)42-31)6-7-28(3)26(17-9-25(35)38-13-17)23(40-16(2)33)12-30(20,28)36/h9,15,18-24,26-27,32,34,36-37H,4-8,10-14H2,1-3H3/t15-,18+,19+,20-,21-,22-,23-,24+,26+,27+,28-,29-,30+,31+/m1/s1
InChIKeyIWISXCDKKSONGC-MVELXVHSSA-N
XLogP1.34
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate?
The IUPAC name of [(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate (CID 71465059) is [(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate.
What is the SMILES notation for [(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate?
The canonical SMILES for [(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate is CC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CC[C@H]4C[C@H]5O[C@@H]6O[C@H](C)C[C@H](O)[C@]6(O)O[C@@H]5C[C@]4(CO)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1.
What is the InChIKey of [(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate?
The InChIKey is IWISXCDKKSONGC-MVELXVHSSA-N. The full InChI is InChI=1S/C31H44O11/c1-15-8-24(34)31(37)27(39-15)41-21-10-18-4-5-20-19(29(18,14-32)11-22(21)42-31)6-7-28(3)26(17-9-25(35)38-13-17)23(40-16(2)33)12-30(20,28)36/h9,15,18-24,26-27,32,34,36-37H,4-8,10-14H2,1-3H3/t15-,18+,19+,20-,21-,22-,23-,24+,26+,27+,28-,29-,30+,31+/m1/s1.
What are the key properties of [(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate?
[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate has a molecular weight of 592.68 g/mol, XLogP of 1.34, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate is sourced from PubChem (CID 71465059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).