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Wilfordinine D

CAT: 0931-T40204Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T40204Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
256937-98-1
Target
Others
Related Pathways
Others
Bioactivity
Wilfordinine D is a natural sesquiterpene alkaloid. The molecule contains a bridged tricyclic structure with four contiguous stereocenters. Its molecular formula is C20H27NO4 and it has a molecular weight of 345.43 g/mol.
Smiles
[H][C@@]12[C@@H](OC(C)=O)[C@@]34O[C@@]1(C)COC(=O)c1cnccc1CC[C@H](C)C(=O)O[C@@]([H])([C@H](OC(=O)c1ccoc1)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O |TLB:10:9:2:44.55.50,11:9:2:44.55.50|
Molecular Formula
C41H47NO19
Molecular Weight
857.815
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Wilfordinine D
CAS Number256937-98-1
PubChem CID162642282
IUPAC Name[(1S,3R,18S,19R,20R,21R,22S,23R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] furan-3-carboxylate
Molecular FormulaC41H47NO19
Molecular Weight857.8
XLogP1.2
Topological Polar Surface Area266
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count20
Rotatable Bond Count14
Heavy Atom Count61
Formal Charge0
Complexity1790
SMILES
CC1CCC2=C(C=NC=C2)C(=O)OC[C@]3(C4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C41H47NO19/c1-19-9-10-25-11-13-42-15-27(25)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)26-12-14-52-16-26)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h11-16,19,28-34,51H,9-10,17-18H2,1-8H3/t19?,28?,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1
InChIKey
MULDBYDFNDGEHV-KVITVWAGSA-N
Chemical Structure
2D Structure
2D structure of Wilfordinine D
CAS: 256937-98-1
CID: 162642282
Formula: C41H47NO19
MW: 857.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight857.8
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count20
Rotatable Bond Count14
Exact Mass857.27422827
Monoisotopic Mass857.27422827
Topological Polar Surface Area266 Ų
Heavy Atom Count61
Formal Charge0
Complexity1790
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5800489Wilfordinine D

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