(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol

C42H81FO16 — CID 150728949

IUPAC(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCOCCOCC(O)C[C@@]1(O)O[C@H](CO)[C@H](O)[C@H](O[C@]2(CC(C)O)O[C@H](CO)[C@H](O)[C@H](O)[C@]2(O)OCCCCCCCCCCCCF)[C@H]1O
InChIInChI=1S/C42H81FO16/c1-3-4-5-6-7-13-16-19-22-54-24-25-55-30-32(47)27-40(52)39(51)37(35(48)33(28-44)57-40)59-41(26-31(2)46)42(53,38(50)36(49)34(29-45)58-41)56-23-20-17-14-11-9-8-10-12-15-18-21-43/h31-39,44-53H,3-30H2,1-2H3/t31?,32?,33-,34-,35+,36+,37+,38+,39-,40-,41+,42+/m1/s1
InChIKeyJRKVVJWYRDSMSX-YHZMAGFMSA-N
MW861.09 g/mol
LogP2.25
Rot. Bonds35

About (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol

(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol (PubChem CID 150728949) has the molecular formula C42H81FO16 and a molecular weight of 861.09 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol
PubChem CID150728949
Molecular FormulaC42H81FO16
Molecular Weight861.09 g/mol
Exact Mass860.55
IUPAC Name(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCOCCOCC(O)C[C@@]1(O)O[C@H](CO)[C@H](O)[C@H](O[C@]2(CC(C)O)O[C@H](CO)[C@H](O)[C@H](O)[C@]2(O)OCCCCCCCCCCCCF)[C@H]1O
InChIInChI=1S/C42H81FO16/c1-3-4-5-6-7-13-16-19-22-54-24-25-55-30-32(47)27-40(52)39(51)37(35(48)33(28-44)57-40)59-41(26-31(2)46)42(53,38(50)36(49)34(29-45)58-41)56-23-20-17-14-11-9-8-10-12-15-18-21-43/h31-39,44-53H,3-30H2,1-2H3/t31?,32?,33-,34-,35+,36+,37+,38+,39-,40-,41+,42+/m1/s1
InChIKeyJRKVVJWYRDSMSX-YHZMAGFMSA-N
XLogP2.25
TPSA257.68 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.09
LogP ≤ 52.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-(3-butoxy-2-hydroxypropyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-pentoxyoxane-3,4,5-triol
CID 150436219
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(2-hydroxypropyl)-3-(nonylamino)-2-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-3-(octylamino)propyl]oxan-4-yl]oxyoxane-3,4,5-triol
CID 150720589
(2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol
CID 68636934
(2R,3R,4S,5R,6R)-3-[3-(2-decoxyethoxy)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67749729
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778
(2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol
CID 68573725
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;1-octoxyoctane
CID 67878139
1-fluoro-3-tridecoxypropan-2-ol
CID 139708468
1-fluoro-3-nonoxypropan-2-ol
CID 139708466
(2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57001964
(2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57201077

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol (CID 150728949) is (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol is CCCCCCCCCCOCCOCC(O)C[C@@]1(O)O[C@H](CO)[C@H](O)[C@H](O[C@]2(CC(C)O)O[C@H](CO)[C@H](O)[C@H](O)[C@]2(O)OCCCCCCCCCCCCF)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol?
The InChIKey is JRKVVJWYRDSMSX-YHZMAGFMSA-N. The full InChI is InChI=1S/C42H81FO16/c1-3-4-5-6-7-13-16-19-22-54-24-25-55-30-32(47)27-40(52)39(51)37(35(48)33(28-44)57-40)59-41(26-31(2)46)42(53,38(50)36(49)34(29-45)58-41)56-23-20-17-14-11-9-8-10-12-15-18-21-43/h31-39,44-53H,3-30H2,1-2H3/t31?,32?,33-,34-,35+,36+,37+,38+,39-,40-,41+,42+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol?
(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol has a molecular weight of 861.09 g/mol, XLogP of 2.25, 35 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol is sourced from PubChem (CID 150728949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).