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

C29H37BF2N2O6 — CID 134136077

IUPAC(2R,3R,4S,5S,6R)-2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC1=C(C)C2=C(c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C
InChIInChI=1S/C29H37BF2N2O6/c1-7-20-14(3)24-23(25-15(4)21(8-2)17(6)34(25)30(31,32)33(24)16(20)5)18-9-11-19(12-10-18)39-29-28(38)27(37)26(36)22(13-35)40-29/h9-12,22,26-29,35-38H,7-8,13H2,1-6H3/t22-,26-,27+,28-,29+/m1/s1
InChIKeyPIGACSQZECMAEB-UKROPPAYSA-N
MW558.43 g/mol
LogP3.06
Rot. Bonds6

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

(2R,3R,4S,5S,6R)-2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 134136077) has the molecular formula C29H37BF2N2O6 and a molecular weight of 558.43 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID134136077
Molecular FormulaC29H37BF2N2O6
Molecular Weight558.43 g/mol
Exact Mass558.27
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC1=C(C)C2=C(c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C
InChIInChI=1S/C29H37BF2N2O6/c1-7-20-14(3)24-23(25-15(4)21(8-2)17(6)34(25)30(31,32)33(24)16(20)5)18-9-11-19(12-10-18)39-29-28(38)27(37)26(36)22(13-35)40-29/h9-12,22,26-29,35-38H,7-8,13H2,1-6H3/t22-,26-,27+,28-,29+/m1/s1
InChIKeyPIGACSQZECMAEB-UKROPPAYSA-N
XLogP3.06
TPSA107.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.43
LogP ≤ 53.06
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-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)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-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 134136077) is (2R,3R,4S,5S,6R)-2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCC1=C(C)C2=C(c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)c3c(C)c(CC)c(C)n3[B-](F)(F)[N+]2=C1C.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PIGACSQZECMAEB-UKROPPAYSA-N. The full InChI is InChI=1S/C29H37BF2N2O6/c1-7-20-14(3)24-23(25-15(4)21(8-2)17(6)34(25)30(31,32)33(24)16(20)5)18-9-11-19(12-10-18)39-29-28(38)27(37)26(36)22(13-35)40-29/h9-12,22,26-29,35-38H,7-8,13H2,1-6H3/t22-,26-,27+,28-,29+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[4-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 558.43 g/mol, XLogP of 3.06, 6 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-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 134136077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).