sodium (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoate

C35H61NaO10 — CID 23676852

IUPACsodium (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoate
SMILESCC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1O[C@@](O)([C@H](C)C(=O)[O-])[C@H](C)C[C@@H]1C)[C@H]1O[C@](C)([C@]2(O)O[C@@](CC)([C@@H](O)CC)C[C@H]2C)C[C@@H]1C.[Na+]
InChIInChI=1S/C35H62O10.Na/c1-12-25(30-19(5)16-32(11,43-30)35(42)21(7)17-33(14-3,45-35)26(36)13-2)28(38)22(8)27(37)23(9)29-18(4)15-20(6)34(41,44-29)24(10)31(39)40;/h18-27,29-30,36-37,41-42H,12-17H2,1-11H3,(H,39,40);/q;+1/p-1/t18-,19-,20+,21+,22-,23-,24+,25-,26-,27+,29-,30-,32-,33+,34+,35+;/m0./s1
InChIKeyWRYFMRASCXUYAH-UMMVOMBSSA-M
MW664.85 g/mol
LogP0.20
Rot. Bonds13

About sodium (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoate

sodium (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoate (PubChem CID 23676852) has the molecular formula C35H61NaO10 and a molecular weight of 664.85 g/mol. Its IUPAC name is sodium (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoate.

Molecular Properties

Compound Namesodium (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoate
PubChem CID23676852
Molecular FormulaC35H61NaO10
Molecular Weight664.85 g/mol
Exact Mass664.42
IUPAC Namesodium (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoate
SMILESCC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1O[C@@](O)([C@H](C)C(=O)[O-])[C@H](C)C[C@@H]1C)[C@H]1O[C@](C)([C@]2(O)O[C@@](CC)([C@@H](O)CC)C[C@H]2C)C[C@@H]1C.[Na+]
InChIInChI=1S/C35H62O10.Na/c1-12-25(30-19(5)16-32(11,43-30)35(42)21(7)17-33(14-3,45-35)26(36)13-2)28(38)22(8)27(37)23(9)29-18(4)15-20(6)34(41,44-29)24(10)31(39)40;/h18-27,29-30,36-37,41-42H,12-17H2,1-11H3,(H,39,40);/q;+1/p-1/t18-,19-,20+,21+,22-,23-,24+,25-,26-,27+,29-,30-,32-,33+,34+,35+;/m0./s1
InChIKeyWRYFMRASCXUYAH-UMMVOMBSSA-M
XLogP0.20
TPSA165.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.85
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze sodium (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoate?
The IUPAC name of sodium (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoate (CID 23676852) is sodium (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoate.
What is the SMILES notation for sodium (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoate?
The canonical SMILES for sodium (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoate is CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1O[C@@](O)([C@H](C)C(=O)[O-])[C@H](C)C[C@@H]1C)[C@H]1O[C@](C)([C@]2(O)O[C@@](CC)([C@@H](O)CC)C[C@H]2C)C[C@@H]1C.[Na+].
What is the InChIKey of sodium (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoate?
The InChIKey is WRYFMRASCXUYAH-UMMVOMBSSA-M. The full InChI is InChI=1S/C35H62O10.Na/c1-12-25(30-19(5)16-32(11,43-30)35(42)21(7)17-33(14-3,45-35)26(36)13-2)28(38)22(8)27(37)23(9)29-18(4)15-20(6)34(41,44-29)24(10)31(39)40;/h18-27,29-30,36-37,41-42H,12-17H2,1-11H3,(H,39,40);/q;+1/p-1/t18-,19-,20+,21+,22-,23-,24+,25-,26-,27+,29-,30-,32-,33+,34+,35+;/m0./s1.
What are the key properties of sodium (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoate?
sodium (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoate has a molecular weight of 664.85 g/mol, XLogP of 0.20, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-[(2R,3R,5S,6S)-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2-hydroxy-3,5-dimethyloxan-2-yl]propanoate is sourced from PubChem (CID 23676852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).