[(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

C37H68O19 — CID 170619971

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
SMILESCC[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/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/h17-28,31-43,46-49H,8-16H2,1-7H3/t17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,31-,32-,33+,34+,35-,36-,37+/m0/s1
InChIKeyQIXGYDJCXIOBEV-HMRHXLEXSA-N
MW816.93 g/mol
LogP-2.00
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

[(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 (PubChem CID 170619971) has the molecular formula C37H68O19 and a molecular weight of 816.93 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.

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
PubChem CID170619971
Molecular FormulaC37H68O19
Molecular Weight816.93 g/mol
Exact Mass816.44
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
SMILESCC[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/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/h17-28,31-43,46-49H,8-16H2,1-7H3/t17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,31-,32-,33+,34+,35-,36-,37+/m0/s1
InChIKeyQIXGYDJCXIOBEV-HMRHXLEXSA-N
XLogP-2.00
TPSA301.05 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.93
LogP ≤ 5-2.00
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 with MolForge

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Launch Full Analysis

Related Compounds

[(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
(3S,5S,6S)-5-[(3R,5S,6S)-5-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoic acid
CID 124826348
[(3S,4S,6S)-6-hydroxy-3-methyl-8-oxononan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate
CID 174070152
[(3S,4S,6S)-8-[5-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-2-methyl-6-propan-2-yloxan-4-yl]oxy-6-hydroxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoate
CID 169016201
10-O-ethenyl 1-O-[(2R,3S,5R)-2,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] decanedioate
CID 11376109
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]oxyoxane-3,4,5-triol
CID 162854899
[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] hexadecanoate
CID 57358253
[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] decanoate
CID 71086923
[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate
CID 171353184
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1,2,4-trihydroxypentan-3-yloxy)oxane-3,4,5-triol
CID 18639325
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
CID 102212233
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
CID 155884421

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?
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 (CID 170619971) 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.
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?
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 is 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?
The InChIKey is QIXGYDJCXIOBEV-HMRHXLEXSA-N. The full InChI is InChI=1S/C37H68O19/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/h17-28,31-43,46-49H,8-16H2,1-7H3/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?
[(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 has a molecular weight of 816.93 g/mol, XLogP of -2.00, 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 is sourced from PubChem (CID 170619971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).