4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate

C36H46O19 — CID 44581409

IUPAC4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate
SMILESO=C(OCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc2c1-c1ccccc1C2=O
InChIInChI=1S/C36H46O19/c37-12-19-24(39)27(42)31(46)35(53-19)51-14-21-26(41)29(44)32(47)36(55-21)52-13-20-25(40)28(43)30(45)34(54-20)50-11-4-3-10-49-33(48)18-9-5-8-17-22(18)15-6-1-2-7-16(15)23(17)38/h1-2,5-9,19-21,24-32,34-37,39-47H,3-4,10-14H2/t19-,20-,21-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34+,35+,36+/m1/s1
InChIKeyWXCSLXWSUUHYCM-LQBYLJEWSA-N
MW782.74 g/mol
LogP-3.70
Rot. Bonds14

About 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate

4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate (PubChem CID 44581409) has the molecular formula C36H46O19 and a molecular weight of 782.74 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate.

Molecular Properties

Compound Name4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate
PubChem CID44581409
Molecular FormulaC36H46O19
Molecular Weight782.74 g/mol
Exact Mass782.26
IUPAC Name4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate
SMILESO=C(OCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc2c1-c1ccccc1C2=O
InChIInChI=1S/C36H46O19/c37-12-19-24(39)27(42)31(46)35(53-19)51-14-21-26(41)29(44)32(47)36(55-21)52-13-20-25(40)28(43)30(45)34(54-20)50-11-4-3-10-49-33(48)18-9-5-8-17-22(18)15-6-1-2-7-16(15)23(17)38/h1-2,5-9,19-21,24-32,34-37,39-47H,3-4,10-14H2/t19-,20-,21-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34+,35+,36+/m1/s1
InChIKeyWXCSLXWSUUHYCM-LQBYLJEWSA-N
XLogP-3.70
TPSA301.05 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.74
LogP ≤ 5-3.70
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate?
The IUPAC name of 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate (CID 44581409) is 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate.
What is the SMILES notation for 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate?
The canonical SMILES for 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate is O=C(OCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1cccc2c1-c1ccccc1C2=O.
What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate?
The InChIKey is WXCSLXWSUUHYCM-LQBYLJEWSA-N. The full InChI is InChI=1S/C36H46O19/c37-12-19-24(39)27(42)31(46)35(53-19)51-14-21-26(41)29(44)32(47)36(55-21)52-13-20-25(40)28(43)30(45)34(54-20)50-11-4-3-10-49-33(48)18-9-5-8-17-22(18)15-6-1-2-7-16(15)23(17)38/h1-2,5-9,19-21,24-32,34-37,39-47H,3-4,10-14H2/t19-,20-,21-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34+,35+,36+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate?
4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate has a molecular weight of 782.74 g/mol, XLogP of -3.70, 14 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxybutyl 9-oxofluorene-4-carboxylate is sourced from PubChem (CID 44581409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).