potassium (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoate

C40H65KO13 — CID 23674236

IUPACpotassium (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoate
SMILESCCC(=O)OC[C@]1(O)O[C@H]([C@H]2C[C@H](C)[C@H]([C@]3(C)CC[C@H]([C@]4(C)CC[C@]5(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC(=O)CC)[C@H](C)C(=O)[O-])O5)O4)O3)O2)[C@@H](C)C[C@H]1C.[K+]
InChIInChI=1S/C40H66O13.K/c1-11-30(42)47-20-40(46)23(5)17-21(3)32(52-40)28-18-22(4)35(48-28)38(10)14-13-29(50-38)37(9)15-16-39(53-37)19-27(41)24(6)34(51-39)25(7)33(26(8)36(44)45)49-31(43)12-2;/h21-29,32-35,41,46H,11-20H2,1-10H3,(H,44,45);/q;+1/p-1/t21-,22-,23+,24+,25-,26-,27-,28+,29+,32-,33+,34-,35+,37-,38-,39+,40-;/m0./s1
InChIKeyOXNOQXLCECXEBU-QGMAIPBJSA-M
MW793.04 g/mol
LogP0.82
Rot. Bonds12

About potassium (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoate

potassium (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoate (PubChem CID 23674236) has the molecular formula C40H65KO13 and a molecular weight of 793.04 g/mol. Its IUPAC name is potassium (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoate.

Molecular Properties

Compound Namepotassium (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoate
PubChem CID23674236
Molecular FormulaC40H65KO13
Molecular Weight793.04 g/mol
Exact Mass792.41
IUPAC Namepotassium (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoate
SMILESCCC(=O)OC[C@]1(O)O[C@H]([C@H]2C[C@H](C)[C@H]([C@]3(C)CC[C@H]([C@]4(C)CC[C@]5(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC(=O)CC)[C@H](C)C(=O)[O-])O5)O4)O3)O2)[C@@H](C)C[C@H]1C.[K+]
InChIInChI=1S/C40H66O13.K/c1-11-30(42)47-20-40(46)23(5)17-21(3)32(52-40)28-18-22(4)35(48-28)38(10)14-13-29(50-38)37(9)15-16-39(53-37)19-27(41)24(6)34(51-39)25(7)33(26(8)36(44)45)49-31(43)12-2;/h21-29,32-35,41,46H,11-20H2,1-10H3,(H,44,45);/q;+1/p-1/t21-,22-,23+,24+,25-,26-,27-,28+,29+,32-,33+,34-,35+,37-,38-,39+,40-;/m0./s1
InChIKeyOXNOQXLCECXEBU-QGMAIPBJSA-M
XLogP0.82
TPSA179.34 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.04
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze potassium (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoate?
The IUPAC name of potassium (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoate (CID 23674236) is potassium (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoate.
What is the SMILES notation for potassium (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoate?
The canonical SMILES for potassium (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoate is CCC(=O)OC[C@]1(O)O[C@H]([C@H]2C[C@H](C)[C@H]([C@]3(C)CC[C@H]([C@]4(C)CC[C@]5(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC(=O)CC)[C@H](C)C(=O)[O-])O5)O4)O3)O2)[C@@H](C)C[C@H]1C.[K+].
What is the InChIKey of potassium (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoate?
The InChIKey is OXNOQXLCECXEBU-QGMAIPBJSA-M. The full InChI is InChI=1S/C40H66O13.K/c1-11-30(42)47-20-40(46)23(5)17-21(3)32(52-40)28-18-22(4)35(48-28)38(10)14-13-29(50-38)37(9)15-16-39(53-37)19-27(41)24(6)34(51-39)25(7)33(26(8)36(44)45)49-31(43)12-2;/h21-29,32-35,41,46H,11-20H2,1-10H3,(H,44,45);/q;+1/p-1/t21-,22-,23+,24+,25-,26-,27-,28+,29+,32-,33+,34-,35+,37-,38-,39+,40-;/m0./s1.
What are the key properties of potassium (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoate?
potassium (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoate has a molecular weight of 793.04 g/mol, XLogP of 0.82, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S,3R,4R)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-3,5-dimethyl-6-(propanoyloxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoate is sourced from PubChem (CID 23674236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).