(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

C32H62N2O14 — CID 102401741

IUPAC(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
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]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NCCC)[C@H](O)[C@H]1NCCC
InChIInChI=1S/C32H62N2O14/c1-4-7-8-9-10-11-14-43-32-29(27(42)24(39)19(16-36)45-32)48-31-22(34-13-6-3)26(41)28(20(17-37)46-31)47-30-21(33-12-5-2)25(40)23(38)18(15-35)44-30/h18-42H,4-17H2,1-3H3/t18-,19-,20-,21-,22-,23+,24-,25-,26-,27+,28-,29+,30+,31+,32+/m1/s1
InChIKeyRXZAWYNQIYOYQH-WHOKVHPXSA-N
MW698.85 g/mol
LogP-2.17
Rot. Bonds21

About (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

(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 (PubChem CID 102401741) has the molecular formula C32H62N2O14 and a molecular weight of 698.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102401741
Molecular FormulaC32H62N2O14
Molecular Weight698.85 g/mol
Exact Mass698.42
IUPAC Name(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
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]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NCCC)[C@H](O)[C@H]1NCCC
InChIInChI=1S/C32H62N2O14/c1-4-7-8-9-10-11-14-43-32-29(27(42)24(39)19(16-36)45-32)48-31-22(34-13-6-3)26(41)28(20(17-37)46-31)47-30-21(33-12-5-2)25(40)23(38)18(15-35)44-30/h18-42H,4-17H2,1-3H3/t18-,19-,20-,21-,22-,23+,24-,25-,26-,27+,28-,29+,30+,31+,32+/m1/s1
InChIKeyRXZAWYNQIYOYQH-WHOKVHPXSA-N
XLogP-2.17
TPSA241.28 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.85
LogP ≤ 5-2.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (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 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

(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
(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,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)-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
N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 163304490
(2S,4S,5R)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(5-sulfanylpentoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,4S,5R)-2-[(3R,4R,6R)-6-hexoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 159003884

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NCCC)[C@H](O)[C@H]1NCCC.
What is the InChIKey of (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?
The InChIKey is RXZAWYNQIYOYQH-WHOKVHPXSA-N. The full InChI is InChI=1S/C32H62N2O14/c1-4-7-8-9-10-11-14-43-32-29(27(42)24(39)19(16-36)45-32)48-31-22(34-13-6-3)26(41)28(20(17-37)46-31)47-30-21(33-12-5-2)25(40)23(38)18(15-35)44-30/h18-42H,4-17H2,1-3H3/t18-,19-,20-,21-,22-,23+,24-,25-,26-,27+,28-,29+,30+,31+,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 698.85 g/mol, XLogP of -2.17, 21 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102401741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).