Products for Research Use Only
RegisterLogin

Brasilicardin A

CAT: 0931-T125364-01Size: 1 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0931-T125364-01Size:1 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
211108-46-2
Target
Others
Related Pathways
Others
Bioactivity
Brasilicardin A is a useful organic compound for research related to life sciences. The catalog number is T125364 and the CAS number is 211108-46-2.
Smiles
[H][C@]12CC=C(C)[C@H](C[C@H](OC)[C@H](N)C(O)=O)[C@]1(C)CCC1C(C)(C)[C@H](O)[C@H](C[C@@]21C)O[C@@H]1O[C@@H](C)[C@H](OC(=O)c2cccc(O)c2)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O
Molecular Formula
C45H68N2O16
Molecular Weight
893.037
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S,3S)-4-[(1S,4aS,4bS,6S,7S,10aS)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-amino-3-methoxybutanoic acid
CAS Number211108-46-2
PubChem CID145872399
IUPAC Name(2S,3S)-4-[(1S,4aS,4bS,6S,7S,10aS)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-amino-3-methoxybutanoic acid
Molecular FormulaC45H68N2O16
Molecular Weight893.0
XLogP-0.3
Topological Polar Surface Area286
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count17
Rotatable Bond Count14
Heavy Atom Count63
Formal Charge0
Complexity1670
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@]3([C@H]4CC=C([C@@H]([C@@]4(CCC3C([C@@H]2O)(C)C)C)C[C@@H]([C@@H](C(=O)O)N)OC)C)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)OC(=O)C6=CC(=CC=C6)O
InChI
InChI=1S/C45H68N2O16/c1-20-12-13-30-44(6,25(20)17-26(58-8)31(46)39(55)56)15-14-29-43(4,5)38(54)27(18-45(29,30)7)60-42-35(53)37(36(21(2)59-42)62-40(57)23-10-9-11-24(50)16-23)63-41-32(47-22(3)49)34(52)33(51)28(19-48)61-41/h9-12,16,21,25-38,41-42,48,50-54H,13-15,17-19,46H2,1-8H3,(H,47,49)(H,55,56)/t21-,25-,26-,27-,28+,29?,30-,31-,32+,33+,34+,35+,36-,37-,38+,41-,42-,44-,45+/m0/s1
InChIKey
SAZHWKBRJJLWKC-NDTKLUSUSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S)-4-[(1S,4aS,4bS,6S,7S,10aS)-6-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-(3-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxy-7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-2-amino-3-methoxybutanoic acid
CAS: 211108-46-2
CID: 145872399
Formula: C45H68N2O16
MW: 893.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight893.0
XLogP3-0.3
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count17
Rotatable Bond Count14
Exact Mass892.45688409
Monoisotopic Mass892.45688409
Topological Polar Surface Area286 Ų
Heavy Atom Count63
Formal Charge0
Complexity1670
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19228528-01Brasilicardin A

Popular Products