[(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-6-[(3R)-5-oxooxolan-3-yl]-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-15-yl] acetate

About [(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-6-[(3R)-5-oxooxolan-3-yl]-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-15-yl] acetate

[(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-6-[(3R)-5-oxooxolan-3-yl]-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-15-yl] acetate (PubChem CID 162916823) has the molecular formula C38H58O14 and a molecular weight of 738.87 g/mol. Its IUPAC name is [(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-6-[(3R)-5-oxooxolan-3-yl]-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-15-yl] acetate.

Molecular Properties

Compound Name	[(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-6-[(3R)-5-oxooxolan-3-yl]-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-15-yl] acetate
PubChem CID	162916823
Molecular Formula	C38H58O14
Molecular Weight	738.87 g/mol
Exact Mass	738.38
IUPAC Name	[(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-6-[(3R)-5-oxooxolan-3-yl]-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-15-yl] acetate
SMILES	CO[C@@H]1C[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@@H]6COC(=O)C6)CC[C@@]56O[C@@]46CC[C@H]3[C@H]2OC(C)=O)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C38H58O14/c1-18-32(51-34-31(44)30(43)29(42)25(16-39)50-34)24(45-5)15-28(47-18)49-23-8-10-35(3)22(33(23)48-19(2)40)6-12-37-26(35)9-11-36(4)21(7-13-38(36,37)52-37)20-14-27(41)46-17-20/h18,20-26,28-34,39,42-44H,6-17H2,1-5H3/t18-,20+,21-,22+,23+,24-,25-,26-,28-,29-,30+,31-,32-,33-,34+,35+,36-,37+,38-/m1/s1
InChIKey	LYFDVOVSSVKRNP-IFZXBOLWSA-N
XLogP	1.75
TPSA	192.20 Å²
H-Bond Donors	4
H-Bond Acceptors	14
Rotatable Bonds	8
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.87
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-6-[(3R)-5-oxooxolan-3-yl]-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-15-yl] acetate?

The IUPAC name of [(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-6-[(3R)-5-oxooxolan-3-yl]-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-15-yl] acetate (CID 162916823) is [(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-6-[(3R)-5-oxooxolan-3-yl]-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-15-yl] acetate.

What is the SMILES notation for [(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-6-[(3R)-5-oxooxolan-3-yl]-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-15-yl] acetate?

The canonical SMILES for [(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-6-[(3R)-5-oxooxolan-3-yl]-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-15-yl] acetate is CO[C@@H]1C[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@@H]6COC(=O)C6)CC[C@@]56O[C@@]46CC[C@H]3[C@H]2OC(C)=O)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-6-[(3R)-5-oxooxolan-3-yl]-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-15-yl] acetate?

The InChIKey is LYFDVOVSSVKRNP-IFZXBOLWSA-N. The full InChI is InChI=1S/C38H58O14/c1-18-32(51-34-31(44)30(43)29(42)25(16-39)50-34)24(45-5)15-28(47-18)49-23-8-10-35(3)22(33(23)48-19(2)40)6-12-37-26(35)9-11-36(4)21(7-13-38(36,37)52-37)20-14-27(41)46-17-20/h18,20-26,28-34,39,42-44H,6-17H2,1-5H3/t18-,20+,21-,22+,23+,24-,25-,26-,28-,29-,30+,31-,32-,33-,34+,35+,36-,37+,38-/m1/s1.

What are the key properties of [(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-6-[(3R)-5-oxooxolan-3-yl]-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-15-yl] acetate?

Where does this data come from?

All data for [(1S,3R,6R,7R,10R,11S,14S,15R,16R)-14-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-6-[(3R)-5-oxooxolan-3-yl]-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-15-yl] acetate is sourced from PubChem (CID 162916823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).