(2R,3S,4R,5S,6R)-2-[2-[6-[2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[hydroxy-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxan-2-yl]methoxy]oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C52H54O20 — CID 144652716

IUPAC(2R,3S,4R,5S,6R)-2-[2-[6-[2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[hydroxy-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxan-2-yl]methoxy]oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](C#Cc2ccc3cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](OC(O)[C@H]5O[C@H](C#Cc6cccc7c(C#C[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)cccc67)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)ccc3c2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C52H54O20/c53-21-36-42(59)46(63)39(56)32(68-36)15-9-24-7-11-29-20-25(8-12-28(29)19-24)10-16-35-44(61)50(45(62)38(23-55)70-35)72-52(67)51-49(66)48(65)41(58)34(71-51)18-14-27-4-2-5-30-26(3-1-6-31(27)30)13-17-33-40(57)47(64)43(60)37(22-54)69-33/h1-8,11-12,19-20,32-67H,21-23H2/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50-,51+,52?/m1/s1
InChIKeyLQQPLLUMGLSXKE-PZSUUJCDSA-N
MW998.98 g/mol
LogP-5.18
Rot. Bonds6

About (2R,3S,4R,5S,6R)-2-[2-[6-[2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[hydroxy-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxan-2-yl]methoxy]oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4R,5S,6R)-2-[2-[6-[2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[hydroxy-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxan-2-yl]methoxy]oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 144652716) has the molecular formula C52H54O20 and a molecular weight of 998.98 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-[2-[6-[2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[hydroxy-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxan-2-yl]methoxy]oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-[2-[6-[2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[hydroxy-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxan-2-yl]methoxy]oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID144652716
Molecular FormulaC52H54O20
Molecular Weight998.98 g/mol
Exact Mass998.32
IUPAC Name(2R,3S,4R,5S,6R)-2-[2-[6-[2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[hydroxy-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxan-2-yl]methoxy]oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](C#Cc2ccc3cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](OC(O)[C@H]5O[C@H](C#Cc6cccc7c(C#C[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)cccc67)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)ccc3c2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C52H54O20/c53-21-36-42(59)46(63)39(56)32(68-36)15-9-24-7-11-29-20-25(8-12-28(29)19-24)10-16-35-44(61)50(45(62)38(23-55)70-35)72-52(67)51-49(66)48(65)41(58)34(71-51)18-14-27-4-2-5-30-26(3-1-6-31(27)30)13-17-33-40(57)47(64)43(60)37(22-54)69-33/h1-8,11-12,19-20,32-67H,21-23H2/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50-,51+,52?/m1/s1
InChIKeyLQQPLLUMGLSXKE-PZSUUJCDSA-N
XLogP-5.18
TPSA349.60 Ų
H-Bond Donors15
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.98
LogP ≤ 5-5.18
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5S,6R)-2-[2-[6-[2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[hydroxy-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxan-2-yl]methoxy]oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-[2-[6-[2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[hydroxy-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxan-2-yl]methoxy]oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-[2-[6-[2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[hydroxy-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxan-2-yl]methoxy]oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 144652716) is (2R,3S,4R,5S,6R)-2-[2-[6-[2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[hydroxy-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxan-2-yl]methoxy]oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-[2-[6-[2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[hydroxy-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxan-2-yl]methoxy]oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-[2-[6-[2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[hydroxy-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxan-2-yl]methoxy]oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@H](C#Cc2ccc3cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](OC(O)[C@H]5O[C@H](C#Cc6cccc7c(C#C[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)cccc67)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)ccc3c2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-[2-[6-[2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[hydroxy-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxan-2-yl]methoxy]oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LQQPLLUMGLSXKE-PZSUUJCDSA-N. The full InChI is InChI=1S/C52H54O20/c53-21-36-42(59)46(63)39(56)32(68-36)15-9-24-7-11-29-20-25(8-12-28(29)19-24)10-16-35-44(61)50(45(62)38(23-55)70-35)72-52(67)51-49(66)48(65)41(58)34(71-51)18-14-27-4-2-5-30-26(3-1-6-31(27)30)13-17-33-40(57)47(64)43(60)37(22-54)69-33/h1-8,11-12,19-20,32-67H,21-23H2/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50-,51+,52?/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-[2-[6-[2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[hydroxy-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxan-2-yl]methoxy]oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-[2-[6-[2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[hydroxy-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxan-2-yl]methoxy]oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 998.98 g/mol, XLogP of -5.18, 6 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-[2-[6-[2-[(2R,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[hydroxy-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[2-[5-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]naphthalen-1-yl]ethynyl]oxan-2-yl]methoxy]oxan-2-yl]ethynyl]naphthalen-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 144652716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).