(2R,3R,4S,5S,6R)-2-[4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C31H39BF2N2O6 — CID 134142787

IUPAC(2R,3R,4S,5S,6R)-2-[4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC1=C(C)C2=C(C)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1/C=C/c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C31H39BF2N2O6/c1-7-22-16(3)26-18(5)27-17(4)23(8-2)24(36(27)32(33,34)35(26)19(22)6)14-11-20-9-12-21(13-10-20)41-31-30(40)29(39)28(38)25(15-37)42-31/h9-14,25,28-31,37-40H,7-8,15H2,1-6H3/b14-11+/t25-,28-,29+,30-,31+/m1/s1
InChIKeyQJANPTLCNORMNO-LVQWGMJZSA-N
MW584.47 g/mol
LogP3.72
Rot. Bonds7

About (2R,3R,4S,5S,6R)-2-[4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134142787) has the molecular formula C31H39BF2N2O6 and a molecular weight of 584.47 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134142787
Molecular FormulaC31H39BF2N2O6
Molecular Weight584.47 g/mol
Exact Mass584.29
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC1=C(C)C2=C(C)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1/C=C/c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C31H39BF2N2O6/c1-7-22-16(3)26-18(5)27-17(4)23(8-2)24(36(27)32(33,34)35(26)19(22)6)14-11-20-9-12-21(13-10-20)41-31-30(40)29(39)28(38)25(15-37)42-31/h9-14,25,28-31,37-40H,7-8,15H2,1-6H3/b14-11+/t25-,28-,29+,30-,31+/m1/s1
InChIKeyQJANPTLCNORMNO-LVQWGMJZSA-N
XLogP3.72
TPSA107.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.47
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134142787) is (2R,3R,4S,5S,6R)-2-[4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCC1=C(C)C2=C(C)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1/C=C/c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QJANPTLCNORMNO-LVQWGMJZSA-N. The full InChI is InChI=1S/C31H39BF2N2O6/c1-7-22-16(3)26-18(5)27-17(4)23(8-2)24(36(27)32(33,34)35(26)19(22)6)14-11-20-9-12-21(13-10-20)41-31-30(40)29(39)28(38)25(15-37)42-31/h9-14,25,28-31,37-40H,7-8,15H2,1-6H3/b14-11+/t25-,28-,29+,30-,31+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 584.47 g/mol, XLogP of 3.72, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[4-[(E)-2-(5,11-diethyl-2,2-difluoro-6,8,10,12-tetramethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134142787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).