[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate

C60H112O26 — CID 160809898

IUPAC[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.CCCCCCCCC1OC1CCCCCCCC(=O)OCC1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)C(O)CO)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/2C30H56O13/c1-2-3-4-5-7-10-13-21-22(42-21)14-11-8-6-9-12-15-24(34)40-17-19(32)25(35)26(36)20(33)18-41-30-29(39)28(38)27(37)23(16-31)43-30;1-2-3-4-5-7-10-13-21-22(42-21)14-11-8-6-9-12-15-24(34)40-18-23-27(37)28(38)29(39)30(43-23)41-17-20(33)26(36)25(35)19(32)16-31/h2*19-23,25-33,35-39H,2-18H2,1H3/t2*19?,20-,21?,22?,23?,25-,26-,27-,28+,29?,30+/m11/s1
InChIKeySEEIUXZKLBUBHC-AIKRNOBWSA-N
MW1249.53 g/mol
LogP0.08
Rot. Bonds48

About [(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate

[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate (PubChem CID 160809898) has the molecular formula C60H112O26 and a molecular weight of 1249.53 g/mol. Its IUPAC name is [(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate.

Molecular Properties

Compound Name[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate
PubChem CID160809898
Molecular FormulaC60H112O26
Molecular Weight1249.53 g/mol
Exact Mass1248.74
IUPAC Name[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate
SMILESCCCCCCCCC1OC1CCCCCCCC(=O)OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.CCCCCCCCC1OC1CCCCCCCC(=O)OCC1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)C(O)CO)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/2C30H56O13/c1-2-3-4-5-7-10-13-21-22(42-21)14-11-8-6-9-12-15-24(34)40-17-19(32)25(35)26(36)20(33)18-41-30-29(39)28(38)27(37)23(16-31)43-30;1-2-3-4-5-7-10-13-21-22(42-21)14-11-8-6-9-12-15-24(34)40-18-23-27(37)28(38)29(39)30(43-23)41-17-20(33)26(36)25(35)19(32)16-31/h2*19-23,25-33,35-39H,2-18H2,1H3/t2*19?,20-,21?,22?,23?,25-,26-,27-,28+,29?,30+/m11/s1
InChIKeySEEIUXZKLBUBHC-AIKRNOBWSA-N
XLogP0.08
TPSA438.26 Ų
H-Bond Donors16
H-Bond Acceptors26
Rotatable Bonds48
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.53
LogP ≤ 50.08
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] 8-(3-octyloxiran-2-yl)octanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate
CID 159192707
[(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-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] dodecanoate
CID 71516386
[(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] hexadecanoate
CID 162881390
[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,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate
CID 10629624
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450
[(2S)-2-nonanoyloxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetradecanoate
CID 5327039
[(2S)-1-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] pentacosanoate
CID 134718358
[(2S)-2-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate
CID 134718332

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate?
The IUPAC name of [(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate (CID 160809898) is [(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate.
What is the SMILES notation for [(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate?
The canonical SMILES for [(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate is CCCCCCCCC1OC1CCCCCCCC(=O)OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O.CCCCCCCCC1OC1CCCCCCCC(=O)OCC1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)C(O)CO)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate?
The InChIKey is SEEIUXZKLBUBHC-AIKRNOBWSA-N. The full InChI is InChI=1S/2C30H56O13/c1-2-3-4-5-7-10-13-21-22(42-21)14-11-8-6-9-12-15-24(34)40-17-19(32)25(35)26(36)20(33)18-41-30-29(39)28(38)27(37)23(16-31)43-30;1-2-3-4-5-7-10-13-21-22(42-21)14-11-8-6-9-12-15-24(34)40-18-23-27(37)28(38)29(39)30(43-23)41-17-20(33)26(36)25(35)19(32)16-31/h2*19-23,25-33,35-39H,2-18H2,1H3/t2*19?,20-,21?,22?,23?,25-,26-,27-,28+,29?,30+/m11/s1.
What are the key properties of [(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate?
[(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate has a molecular weight of 1249.53 g/mol, XLogP of 0.08, 48 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] 8-(3-octyloxiran-2-yl)octanoate;[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-2-yl]methyl 8-(3-octyloxiran-2-yl)octanoate is sourced from PubChem (CID 160809898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).