(2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol

C25H50O7 — CID 87055840

IUPAC(2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](C)CO[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H50O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(26)21(27)18(2)17-31-25-24(30)23(29)22(28)19(3)32-25/h18-30H,4-17H2,1-3H3/t18-,19+,20+,21-,22+,23-,24+,25-/m0/s1
InChIKeyAEFGTYRURCOHFU-QFZGSHKPSA-N
MW462.67 g/mol
LogP3.28
Rot. Bonds18

About (2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol (PubChem CID 87055840) has the molecular formula C25H50O7 and a molecular weight of 462.67 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol
PubChem CID87055840
Molecular FormulaC25H50O7
Molecular Weight462.67 g/mol
Exact Mass462.36
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](C)CO[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H50O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(26)21(27)18(2)17-31-25-24(30)23(29)22(28)19(3)32-25/h18-30H,4-17H2,1-3H3/t18-,19+,20+,21-,22+,23-,24+,25-/m0/s1
InChIKeyAEFGTYRURCOHFU-QFZGSHKPSA-N
XLogP3.28
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.67
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol 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

N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide
CID 126724981
(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
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
CID 88939167
(11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide
CID 46890432
(2R,3R,4S,5R,6R)-2-(2-hydroxypropoxy)-6-methyloxane-3,4,5-triol
CID 24859094
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]hexadecanamide
CID 71567432
(2S,3R,4S,5R,6R)-2-[(2S,3R)-2-amino-3-hydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10837823
(3S,6R)-2-methyl-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 153067799
2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70875683
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-(azidomethyl)oxane-3,4,5-triol
CID 50940543
N-[3,4-dihydroxy-1-[3-hydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyheptadecan-2-yl]-2,4-dihydroxy-3-oxopentacosanamide
CID 163142995

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol (CID 87055840) is (2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](C)CO[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol?
The InChIKey is AEFGTYRURCOHFU-QFZGSHKPSA-N. The full InChI is InChI=1S/C25H50O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(26)21(27)18(2)17-31-25-24(30)23(29)22(28)19(3)32-25/h18-30H,4-17H2,1-3H3/t18-,19+,20+,21-,22+,23-,24+,25-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 462.67 g/mol, XLogP of 3.28, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-methyloctadecoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 87055840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).