Products for Research Use Only
RegisterLogin

Balanol

CAT: 1596-AR-B01013-04Size: 100 UnitsDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:1596-AR-B01013-04Size:100 Units
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
63590-19-2
Synonyms
2- (2,6-dihydroxy-4- ((((3R,4R) -3- (4-hydroxybenzamido) azepan-4-yl) oxy) carbonyl) benzoyl) -3-hydroxybenzoic acid; 4- (2-Carboxy-6-hydroxybenzoyl) -3,5-dihydroxybenzoic Acid (3R,4R) -Hexahydro-3-[ (4-hydroxybenzoyl) amino]-1H-azepin-4-yl Ester; (3R-trans) -Balanol; (-) -Balanol; Azepinostatin; Ophiocordin
Molecular Formula
C28H26N2O10
Molecular Weight
550.53
API Name
Balanol

Chemical Information

Balanol
CAS Number63590-19-2
PubChem CID5287736
IUPAC Name2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
Molecular FormulaC28H26N2O10
Molecular Weight550.5
XLogP0.7
Topological Polar Surface Area203
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity911
SMILES
C1C[C@H]([C@@H](CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O
InChI
InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1
InChIKey
XYUFCXJZFZPEJD-XMSQKQJNSA-N
Chemical Structure
2D Structure
2D structure of Balanol
CAS: 63590-19-2
CID: 5287736
Formula: C28H26N2O10
MW: 550.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight550.5
XLogP30.7
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass550.15874503
Monoisotopic Mass550.15874503
Topological Polar Surface Area203 Ų
Heavy Atom Count40
Formal Charge0
Complexity911
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
sc-503251Balanol
SGA93747Rac-Balanol
TRC-B115510-25MGrac-syn-Balanol
TRC-D115420-25MGDes-(2,6-Dihydroxy-4-carbonyl) Balanol
TRC-D115430-50MGDes-(2,6-Dihydroxy-4(oxycarbonyl)benzoyl) Balanol

Popular Products