[(2R,3R,4R,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate

C40H66O18 — CID 163011781

IUPAC[(2R,3R,4R,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate
SMILESCCCCCCCCO[C@@H]1O[C@H](C)[C@@H](OC(=O)CCCCC)[C@H](O[C@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3O)[C@@H]2OC(C)=O)[C@H]1O
InChIInChI=1S/C40H66O18/c1-10-12-14-15-16-18-20-48-38-29(46)35(32(22(4)49-38)56-28(45)19-17-13-11-2)57-40-37(55-27(9)44)36(33(23(5)51-40)53-25(7)42)58-39-30(47)34(54-26(8)43)31(21(3)50-39)52-24(6)41/h21-23,29-40,46-47H,10-20H2,1-9H3/t21-,22+,23-,29+,30-,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+/m0/s1
InChIKeyDBTGYAVTHIAQRY-ZWOAVQLMSA-N
MW834.95 g/mol
LogP3.31
Rot. Bonds21

About [(2R,3R,4R,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate

[(2R,3R,4R,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate (PubChem CID 163011781) has the molecular formula C40H66O18 and a molecular weight of 834.95 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate
PubChem CID163011781
Molecular FormulaC40H66O18
Molecular Weight834.95 g/mol
Exact Mass834.42
IUPAC Name[(2R,3R,4R,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate
SMILESCCCCCCCCO[C@@H]1O[C@H](C)[C@@H](OC(=O)CCCCC)[C@H](O[C@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3O)[C@@H]2OC(C)=O)[C@H]1O
InChIInChI=1S/C40H66O18/c1-10-12-14-15-16-18-20-48-38-29(46)35(32(22(4)49-38)56-28(45)19-17-13-11-2)57-40-37(55-27(9)44)36(33(23(5)51-40)53-25(7)42)58-39-30(47)34(54-26(8)43)31(21(3)50-39)52-24(6)41/h21-23,29-40,46-47H,10-20H2,1-9H3/t21-,22+,23-,29+,30-,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+/m0/s1
InChIKeyDBTGYAVTHIAQRY-ZWOAVQLMSA-N
XLogP3.31
TPSA227.34 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.95
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 163076646
[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 56594815
[(2R,3R,4R,5R,6S)-4-acetyloxy-5-hydroxy-6-octoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 122372322
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
CID 11377187
[(2S,3S,4S,5R,6S)-4-acetyloxy-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-methyl-6-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 91850286
(3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate
CID 123724883
methyl (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecanoyloxy-6-methyl-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate
CID 162931832
[(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate
CID 163106521
methyl (11S)-11-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-dodecoxy-6-methyl-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate
CID 11240281
(2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol
CID 102241828
(3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol
CID 90849789
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate?
The IUPAC name of [(2R,3R,4R,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate (CID 163011781) is [(2R,3R,4R,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate is CCCCCCCCO[C@@H]1O[C@H](C)[C@@H](OC(=O)CCCCC)[C@H](O[C@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O[C@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3O)[C@@H]2OC(C)=O)[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate?
The InChIKey is DBTGYAVTHIAQRY-ZWOAVQLMSA-N. The full InChI is InChI=1S/C40H66O18/c1-10-12-14-15-16-18-20-48-38-29(46)35(32(22(4)49-38)56-28(45)19-17-13-11-2)57-40-37(55-27(9)44)36(33(23(5)51-40)53-25(7)42)58-39-30(47)34(54-26(8)43)31(21(3)50-39)52-24(6)41/h21-23,29-40,46-47H,10-20H2,1-9H3/t21-,22+,23-,29+,30-,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+/m0/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate?
[(2R,3R,4R,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate has a molecular weight of 834.95 g/mol, XLogP of 3.31, 21 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate is sourced from PubChem (CID 163011781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).