2-[2-[5-[2-[6-[[2-[2-[6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C52H54O19 — CID 123678044

IUPAC2-[2-[5-[2-[6-[[2-[2-[6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1CC(O)C(O)C(C#Cc2ccc3cc(C#CC4OC(CO)C(O)C(OC(O)C5OC(C#Cc6cccc7c(C#CC8OC(CO)C(O)C(O)C8O)cccc67)C(O)C(O)C5O)C4O)ccc3c2)O1
InChIInChI=1S/C52H54O19/c53-22-31-21-34(56)41(57)35(67-31)15-9-25-7-11-30-20-26(8-12-29(30)19-25)10-16-38-45(61)50(46(62)40(24-55)69-38)71-52(66)51-49(65)48(64)43(59)37(70-51)18-14-28-4-2-5-32-27(3-1-6-33(28)32)13-17-36-42(58)47(63)44(60)39(23-54)68-36/h1-8,11-12,19-20,31,34-66H,21-24H2
InChIKeyZOXKCAUVLISISX-UHFFFAOYSA-N
MW982.98 g/mol
LogP-4.15
Rot. Bonds6

About 2-[2-[5-[2-[6-[[2-[2-[6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[5-[2-[6-[[2-[2-[6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123678044) has the molecular formula C52H54O19 and a molecular weight of 982.98 g/mol. Its IUPAC name is 2-[2-[5-[2-[6-[[2-[2-[6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-[5-[2-[6-[[2-[2-[6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID123678044
Molecular FormulaC52H54O19
Molecular Weight982.98 g/mol
Exact Mass982.33
IUPAC Name2-[2-[5-[2-[6-[[2-[2-[6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1CC(O)C(O)C(C#Cc2ccc3cc(C#CC4OC(CO)C(O)C(OC(O)C5OC(C#Cc6cccc7c(C#CC8OC(CO)C(O)C(O)C8O)cccc67)C(O)C(O)C5O)C4O)ccc3c2)O1
InChIInChI=1S/C52H54O19/c53-22-31-21-34(56)41(57)35(67-31)15-9-25-7-11-30-20-26(8-12-29(30)19-25)10-16-38-45(61)50(46(62)40(24-55)69-38)71-52(66)51-49(65)48(64)43(59)37(70-51)18-14-28-4-2-5-32-27(3-1-6-33(28)32)13-17-36-42(58)47(63)44(60)39(23-54)68-36/h1-8,11-12,19-20,31,34-66H,21-24H2
InChIKeyZOXKCAUVLISISX-UHFFFAOYSA-N
XLogP-4.15
TPSA329.37 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.98
LogP ≤ 5-4.15
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[2-[5-[2-[6-[[2-[2-[6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-[[4-[[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]disulfanyl]methyl]naphthalen-1-yl]methyldisulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 132569687
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-methoxy-3-(11-pyren-1-ylundecoxy)propoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162670956
(2R,3S,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-6-(anthracen-9-ylmethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71718490
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-[[4-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanylmethyl]naphthalen-1-yl]methylsulfanyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137638760
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methyl 4-pyren-1-ylbutanoate
CID 139253206
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-5,10,15,25,30,35,40-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-20-yl]methyl 4-pyren-1-ylbutanoate
CID 139253208
4-[[20,21,22,23,24,25-Hexahydroxy-10-(hydroxymethyl)-19-(4-pyren-1-ylbutanoyloxymethyl)-2,4,7,9,12,18-hexaoxatetracyclo[15.2.2.23,6.28,11]pentacosan-5-yl]methoxy]-4-oxobutanoic acid
CID 57549786
3-[1-(4-Pyren-1-ylbutoxy)decoxy]propane-1,2-diol
CID 59001875
(20S,21S)-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaen-19-ol
CID 59628275
(2R,3R,4R,5R)-2,5-bis[(2R,3R,4S,5R,6S)-6-(dihydroxymethyl)-3,4,5-trihydroxy-3-naphthalen-1-yloxan-2-yl]oxane-2,3,4,5-tetrol
CID 69304495
(2R,4S,5S)-6-(hydroxymethyl)-4-(2-naphthalen-2-ylethyl)oxane-2,3,5-triol
CID 71169892
(2R,3S,4R,5S,6R)-2-[2-[2,5-diphenyl-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 76683937

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2-[6-[[2-[2-[6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[2-[5-[2-[6-[[2-[2-[6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123678044) is 2-[2-[5-[2-[6-[[2-[2-[6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-[5-[2-[6-[[2-[2-[6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[2-[5-[2-[6-[[2-[2-[6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1CC(O)C(O)C(C#Cc2ccc3cc(C#CC4OC(CO)C(O)C(OC(O)C5OC(C#Cc6cccc7c(C#CC8OC(CO)C(O)C(O)C8O)cccc67)C(O)C(O)C5O)C4O)ccc3c2)O1.
What is the InChIKey of 2-[2-[5-[2-[6-[[2-[2-[6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZOXKCAUVLISISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54O19/c53-22-31-21-34(56)41(57)35(67-31)15-9-25-7-11-30-20-26(8-12-29(30)19-25)10-16-38-45(61)50(46(62)40(24-55)69-38)71-52(66)51-49(65)48(64)43(59)37(70-51)18-14-28-4-2-5-32-27(3-1-6-33(28)32)13-17-36-42(58)47(63)44(60)39(23-54)68-36/h1-8,11-12,19-20,31,34-66H,21-24H2.
What are the key properties of 2-[2-[5-[2-[6-[[2-[2-[6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[2-[5-[2-[6-[[2-[2-[6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 982.98 g/mol, XLogP of -4.15, 6 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[2-[6-[[2-[2-[6-[2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123678044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).