(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C38H64O17 — CID 11765826

IUPAC(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C[C@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H64O17/c1-6-38(5,55-36-33(49)30(46)27(43)24(17-40)52-36)15-9-14-21(3)11-7-10-20(2)12-8-13-22(4)19-50-37-34(31(47)28(44)25(18-41)53-37)54-35-32(48)29(45)26(42)23(16-39)51-35/h6,10,13-14,23-37,39-49H,1,7-9,11-12,15-19H2,2-5H3/b20-10+,21-14+,22-13-/t23-,24-,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37-,38-/m1/s1
InChIKeyQAUYGCMOBFCRSP-ZEBUDOFZSA-N
MW792.91 g/mol
LogP-1.43
Rot. Bonds20

About (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11765826) has the molecular formula C38H64O17 and a molecular weight of 792.91 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11765826
Molecular FormulaC38H64O17
Molecular Weight792.91 g/mol
Exact Mass792.41
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C[C@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H64O17/c1-6-38(5,55-36-33(49)30(46)27(43)24(17-40)52-36)15-9-14-21(3)11-7-10-20(2)12-8-13-22(4)19-50-37-34(31(47)28(44)25(18-41)53-37)54-35-32(48)29(45)26(42)23(16-39)51-35/h6,10,13-14,23-37,39-49H,1,7-9,11-12,15-19H2,2-5H3/b20-10+,21-14+,22-13-/t23-,24-,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37-,38-/m1/s1
InChIKeyQAUYGCMOBFCRSP-ZEBUDOFZSA-N
XLogP-1.43
TPSA277.91 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.91
LogP ≤ 5-1.43
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-2-methyl-4-[(1R,5R)-4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,5R)-2,6,6-trimethyl-5-[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]but-2-enoxy]oxane-3,4,5-triol
CID 102303870
Npc15343
CID 14610541
Capsianoside I
CID 56776259
(R)-Linalyl beta-vicianoside
CID 23815399
Neohancoside A
CID 131802
Geranyl beta-primeveroside
CID 6443689
Capsianoside IV
CID 131751076
Lyciumoside III
CID 131752673
Loquatifolin A
CID 131751016
2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol
CID 131750855
Capsianoside II
CID 21672514
Lyciumoside I
CID 10326675

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11765826) is (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(/C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QAUYGCMOBFCRSP-ZEBUDOFZSA-N. The full InChI is InChI=1S/C38H64O17/c1-6-38(5,55-36-33(49)30(46)27(43)24(17-40)52-36)15-9-14-21(3)11-7-10-20(2)12-8-13-22(4)19-50-37-34(31(47)28(44)25(18-41)53-37)54-35-32(48)29(45)26(42)23(16-39)51-35/h6,10,13-14,23-37,39-49H,1,7-9,11-12,15-19H2,2-5H3/b20-10+,21-14+,22-13-/t23-,24-,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37-,38-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 792.91 g/mol, XLogP of -1.43, 20 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11765826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).