[(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane

C39H74O19 — CID 170619970

IUPAC[(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane
SMILESCC.CC[C@H](C)[C@H](C[C@H](O)CC(=O)OC[C@H](O)[C@H](CO)O[C@@H]1O[C@@H](C)[C@H](O[C@H](C)[C@@H](C)O)[C@@H](O)[C@H]1O)OC(=O)C[C@@H](O)C[C@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)[C@@H](C)CC
InChIInChI=1S/C37H68O19.C2H6/c1-8-17(3)25(53-30(45)13-23(42)11-26(18(4)9-2)54-37-33(48)31(46)28(15-39)56-37)10-22(41)12-29(44)50-16-24(43)27(14-38)55-36-34(49)32(47)35(21(7)52-36)51-20(6)19(5)40;1-2/h17-28,31-43,46-49H,8-16H2,1-7H3;1-2H3/t17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,31-,32-,33+,34+,35-,36-,37+;/m0./s1
InChIKeyUNAKUXORKARSHX-JYXDVEBCSA-N
MW847.00 g/mol
LogP-0.97
Rot. Bonds25

About [(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane

[(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane (PubChem CID 170619970) has the molecular formula C39H74O19 and a molecular weight of 847.00 g/mol. Its IUPAC name is [(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane.

Molecular Properties

Compound Name[(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane
PubChem CID170619970
Molecular FormulaC39H74O19
Molecular Weight847.00 g/mol
Exact Mass846.48
IUPAC Name[(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane
SMILESCC.CC[C@H](C)[C@H](C[C@H](O)CC(=O)OC[C@H](O)[C@H](CO)O[C@@H]1O[C@@H](C)[C@H](O[C@H](C)[C@@H](C)O)[C@@H](O)[C@H]1O)OC(=O)C[C@@H](O)C[C@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)[C@@H](C)CC
InChIInChI=1S/C37H68O19.C2H6/c1-8-17(3)25(53-30(45)13-23(42)11-26(18(4)9-2)54-37-33(48)31(46)28(15-39)56-37)10-22(41)12-29(44)50-16-24(43)27(14-38)55-36-34(49)32(47)35(21(7)52-36)51-20(6)19(5)40;1-2/h17-28,31-43,46-49H,8-16H2,1-7H3;1-2H3/t17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,31-,32-,33+,34+,35-,36-,37+;/m0./s1
InChIKeyUNAKUXORKARSHX-JYXDVEBCSA-N
XLogP-0.97
TPSA301.05 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.00
LogP ≤ 5-0.97
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Analyze [(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane?
The IUPAC name of [(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane (CID 170619970) is [(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane.
What is the SMILES notation for [(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane?
The canonical SMILES for [(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane is CC.CC[C@H](C)[C@H](C[C@H](O)CC(=O)OC[C@H](O)[C@H](CO)O[C@@H]1O[C@@H](C)[C@H](O[C@H](C)[C@@H](C)O)[C@@H](O)[C@H]1O)OC(=O)C[C@@H](O)C[C@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)[C@@H](C)CC.
What is the InChIKey of [(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane?
The InChIKey is UNAKUXORKARSHX-JYXDVEBCSA-N. The full InChI is InChI=1S/C37H68O19.C2H6/c1-8-17(3)25(53-30(45)13-23(42)11-26(18(4)9-2)54-37-33(48)31(46)28(15-39)56-37)10-22(41)12-29(44)50-16-24(43)27(14-38)55-36-34(49)32(47)35(21(7)52-36)51-20(6)19(5)40;1-2/h17-28,31-43,46-49H,8-16H2,1-7H3;1-2H3/t17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,31-,32-,33+,34+,35-,36-,37+;/m0./s1.
What are the key properties of [(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane?
[(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane has a molecular weight of 847.00 g/mol, XLogP of -0.97, 25 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-8-[(2S,3S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-5-[(2R,3R)-3-hydroxybutan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4-dihydroxybutoxy]-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate;ethane is sourced from PubChem (CID 170619970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).