(2R,4S,5S)-2-[2-[[3,5-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C93H168O36 — CID 153419922

IUPAC(2R,4S,5S)-2-[2-[[3,5-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)Cc1cc(CC(CCCCCCCCCCCCC)(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc(CC(CCCCCCCCCCCCC)(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c1
InChIInChI=1S/C93H168O36/c1-4-7-10-13-16-19-22-25-28-31-34-37-91(52-118-85-79(112)73(106)67(100)61(46-94)124-85,53-119-86-80(113)74(107)68(101)62(47-95)125-86)43-58-40-59(44-92(38-35-32-29-26-23-20-17-14-11-8-5-2,54-120-87-81(114)75(108)69(102)63(48-96)126-87)55-121-88-82(115)76(109)70(103)64(49-97)127-88)42-60(41-58)45-93(39-36-33-30-27-24-21-18-15-12-9-6-3,56-122-89-83(116)77(110)71(104)65(50-98)128-89)57-123-90-84(117)78(111)72(105)66(51-99)129-90/h40-42,61-90,94-117H,4-39,43-57H2,1-3H3/t61?,62?,63?,64?,65?,66?,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77+,78+,79?,80?,81?,82?,83?,84?,85-,86-,87-,88-,89-,90-,91?,92?,93?/m1/s1
InChIKeySXKXMFRMTFEMRS-ILMLIOGFSA-N
MW1862.33 g/mol
LogP1.28
Rot. Bonds66

About (2R,4S,5S)-2-[2-[[3,5-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,4S,5S)-2-[2-[[3,5-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 153419922) has the molecular formula C93H168O36 and a molecular weight of 1862.33 g/mol. Its IUPAC name is (2R,4S,5S)-2-[2-[[3,5-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,4S,5S)-2-[2-[[3,5-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID153419922
Molecular FormulaC93H168O36
Molecular Weight1862.33 g/mol
Exact Mass1861.13
IUPAC Name(2R,4S,5S)-2-[2-[[3,5-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)Cc1cc(CC(CCCCCCCCCCCCC)(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc(CC(CCCCCCCCCCCCC)(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c1
InChIInChI=1S/C93H168O36/c1-4-7-10-13-16-19-22-25-28-31-34-37-91(52-118-85-79(112)73(106)67(100)61(46-94)124-85,53-119-86-80(113)74(107)68(101)62(47-95)125-86)43-58-40-59(44-92(38-35-32-29-26-23-20-17-14-11-8-5-2,54-120-87-81(114)75(108)69(102)63(48-96)126-87)55-121-88-82(115)76(109)70(103)64(49-97)127-88)42-60(41-58)45-93(39-36-33-30-27-24-21-18-15-12-9-6-3,56-122-89-83(116)77(110)71(104)65(50-98)128-89)57-123-90-84(117)78(111)72(105)66(51-99)129-90/h40-42,61-90,94-117H,4-39,43-57H2,1-3H3/t61?,62?,63?,64?,65?,66?,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77+,78+,79?,80?,81?,82?,83?,84?,85-,86-,87-,88-,89-,90-,91?,92?,93?/m1/s1
InChIKeySXKXMFRMTFEMRS-ILMLIOGFSA-N
XLogP1.28
TPSA596.28 Ų
H-Bond Donors24
H-Bond Acceptors36
Rotatable Bonds66
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001862.33
LogP ≤ 51.28
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze (2R,4S,5S)-2-[2-[[3,5-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,4S,5S)-2-[2-[[4-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140913639
(2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[4-[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]decyl]phenyl]methyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]decoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[4-[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]undecyl]phenyl]methyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]undecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 159173731
(2S,4S,5S)-2-[(3S,4R,6R)-6-[2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[[4-[2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]dodecyl]phenyl]methyl]dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160946668
(2R,4S,5S)-2-[2-[[2-[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140913605
(2R,4S,5S)-2-[(3S,4R,6R)-6-[2-[[2-[2,2-bis[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]octadecyl]phenyl]methyl]-2-[[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]octadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140913645
(2R,3R,4S,5R,6R)-2-[2,2-bis(tetradecoxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102382298
(2S,3S,4R,5R,6S)-2-[(2S,3R,4S,5S,6S)-6-[2-decyl-2-(hydroxymethyl)dodecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 146673509
(3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 24802436
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270
(2R,3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67411650

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[2-[[3,5-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,4S,5S)-2-[2-[[3,5-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 153419922) is (2R,4S,5S)-2-[2-[[3,5-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,4S,5S)-2-[2-[[3,5-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,4S,5S)-2-[2-[[3,5-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCC(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(CO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O)Cc1cc(CC(CCCCCCCCCCCCC)(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)cc(CC(CCCCCCCCCCCCC)(CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c1.
What is the InChIKey of (2R,4S,5S)-2-[2-[[3,5-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SXKXMFRMTFEMRS-ILMLIOGFSA-N. The full InChI is InChI=1S/C93H168O36/c1-4-7-10-13-16-19-22-25-28-31-34-37-91(52-118-85-79(112)73(106)67(100)61(46-94)124-85,53-119-86-80(113)74(107)68(101)62(47-95)125-86)43-58-40-59(44-92(38-35-32-29-26-23-20-17-14-11-8-5-2,54-120-87-81(114)75(108)69(102)63(48-96)126-87)55-121-88-82(115)76(109)70(103)64(49-97)127-88)42-60(41-58)45-93(39-36-33-30-27-24-21-18-15-12-9-6-3,56-122-89-83(116)77(110)71(104)65(50-98)128-89)57-123-90-84(117)78(111)72(105)66(51-99)129-90/h40-42,61-90,94-117H,4-39,43-57H2,1-3H3/t61?,62?,63?,64?,65?,66?,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77+,78+,79?,80?,81?,82?,83?,84?,85-,86-,87-,88-,89-,90-,91?,92?,93?/m1/s1.
What are the key properties of (2R,4S,5S)-2-[2-[[3,5-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,4S,5S)-2-[2-[[3,5-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 1862.33 g/mol, XLogP of 1.28, 66 rotatable bonds, 24 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-2-[2-[[3,5-bis[2,2-bis[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecyl]phenyl]methyl]-2-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 153419922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).