(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(propylamino)oxan-2-yl]oxy-2-(hydroxymethyl)-6-octoxyoxane-3,4-diol

C29H55NO14 — CID 102401737

IUPAC(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(propylamino)oxan-2-yl]oxy-2-(hydroxymethyl)-6-octoxyoxane-3,4-diol
SMILESCCCCCCCCO[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]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)[C@H](O)[C@H]1NCCC
InChIInChI=1S/C29H55NO14/c1-3-5-6-7-8-9-11-39-29-27(25(38)23(36)18(14-32)41-29)44-28-21(30-10-4-2)24(37)26(19(15-33)42-28)43-20-12-16(34)22(35)17(13-31)40-20/h16-38H,3-15H2,1-2H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25+,26-,27+,28+,29+/m1/s1
InChIKeyNLCKJOLIDIYVBM-YUEPKJCHSA-N
MW641.75 g/mol
LogP-2.15
Rot. Bonds18

About (2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(propylamino)oxan-2-yl]oxy-2-(hydroxymethyl)-6-octoxyoxane-3,4-diol

(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(propylamino)oxan-2-yl]oxy-2-(hydroxymethyl)-6-octoxyoxane-3,4-diol (PubChem CID 102401737) has the molecular formula C29H55NO14 and a molecular weight of 641.75 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(propylamino)oxan-2-yl]oxy-2-(hydroxymethyl)-6-octoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(propylamino)oxan-2-yl]oxy-2-(hydroxymethyl)-6-octoxyoxane-3,4-diol
PubChem CID102401737
Molecular FormulaC29H55NO14
Molecular Weight641.75 g/mol
Exact Mass641.36
IUPAC Name(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(propylamino)oxan-2-yl]oxy-2-(hydroxymethyl)-6-octoxyoxane-3,4-diol
SMILESCCCCCCCCO[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]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)[C@H](O)[C@H]1NCCC
InChIInChI=1S/C29H55NO14/c1-3-5-6-7-8-9-11-39-29-27(25(38)23(36)18(14-32)41-29)44-28-21(30-10-4-2)24(37)26(19(15-33)42-28)43-20-12-16(34)22(35)17(13-31)40-20/h16-38H,3-15H2,1-2H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25+,26-,27+,28+,29+/m1/s1
InChIKeyNLCKJOLIDIYVBM-YUEPKJCHSA-N
XLogP-2.15
TPSA229.25 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.75
LogP ≤ 5-2.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(propylamino)oxan-2-yl]oxy-2-(hydroxymethyl)-6-octoxyoxane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(propylamino)oxan-3-yl]oxy-2-(hydroxymethyl)-5-(propylamino)oxane-3,4-diol
CID 102401741
(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6S)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 97038235
(2R,4S,5S)-2-[(3S,4R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126731036
(2R,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126731022
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71598526
(2R,3R,4S,5S,6R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-undecoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70701336
(2S,4S,5S)-2-[(3S,4R,6R)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(3S,4S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 161172071
(3S,4S,5S)-2-[(3S,4S,5R,6S)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45253991
(2R,3R,4R,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98046561
(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 95370473
methyl 9-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 70131310
(2R,3S,4S,5S,6S)-2-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-octoxyoxane-3,4,5-triol
CID 102216909

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(propylamino)oxan-2-yl]oxy-2-(hydroxymethyl)-6-octoxyoxane-3,4-diol?
The IUPAC name of (2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(propylamino)oxan-2-yl]oxy-2-(hydroxymethyl)-6-octoxyoxane-3,4-diol (CID 102401737) is (2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(propylamino)oxan-2-yl]oxy-2-(hydroxymethyl)-6-octoxyoxane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(propylamino)oxan-2-yl]oxy-2-(hydroxymethyl)-6-octoxyoxane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(propylamino)oxan-2-yl]oxy-2-(hydroxymethyl)-6-octoxyoxane-3,4-diol is CCCCCCCCO[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]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)[C@H](O)[C@H]1NCCC.
What is the InChIKey of (2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(propylamino)oxan-2-yl]oxy-2-(hydroxymethyl)-6-octoxyoxane-3,4-diol?
The InChIKey is NLCKJOLIDIYVBM-YUEPKJCHSA-N. The full InChI is InChI=1S/C29H55NO14/c1-3-5-6-7-8-9-11-39-29-27(25(38)23(36)18(14-32)41-29)44-28-21(30-10-4-2)24(37)26(19(15-33)42-28)43-20-12-16(34)22(35)17(13-31)40-20/h16-38H,3-15H2,1-2H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25+,26-,27+,28+,29+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(propylamino)oxan-2-yl]oxy-2-(hydroxymethyl)-6-octoxyoxane-3,4-diol?
(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(propylamino)oxan-2-yl]oxy-2-(hydroxymethyl)-6-octoxyoxane-3,4-diol has a molecular weight of 641.75 g/mol, XLogP of -2.15, 18 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(propylamino)oxan-2-yl]oxy-2-(hydroxymethyl)-6-octoxyoxane-3,4-diol is sourced from PubChem (CID 102401737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).