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Picfeltarraenin IB

CAT: 1410-M19292-01Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1410-M19292-01Size:1 Each
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Description
Picfeltarraenin IB and Picfeltarraenin IA displayes no cytotoxic activity in vitro human tumor cell line panel.
CAS Number
97230-46-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
792.95
Molecular Formula
C42H64O14
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

CID 102120501
CAS Number97230-46-1
PubChem CID102120501
IUPAC Name(2R)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-propan-2-ylfuran-3-one
Molecular FormulaC42H64O14
Molecular Weight792.9
XLogP1.4
Topological Polar Surface Area222
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count56
Formal Charge0
Complexity1630
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H]([C@@H]6[C@@]7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)CO)O)O)O)O)O
InChI
InChI=1S/C42H64O14/c1-18(2)23-14-26(45)42(9,56-23)35-22(44)15-39(6)25-12-10-20-21(41(25,8)27(46)16-40(35,39)7)11-13-28(38(20,4)5)54-37-34(32(50)30(48)24(17-43)53-37)55-36-33(51)31(49)29(47)19(3)52-36/h10,14,18-19,21-22,24-25,28-37,43-44,47-51H,11-13,15-17H2,1-9H3/t19-,21+,22+,24+,25-,28+,29-,30+,31+,32-,33+,34+,35-,36-,37-,39-,40+,41-,42-/m0/s1
InChIKey
YRQJYHITIWJZQN-UGBBSPHQSA-N
Chemical Structure
2D Structure
2D structure of CID 102120501
CAS: 97230-46-1
CID: 102120501
Formula: C42H64O14
MW: 792.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight792.9
XLogP31.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass792.42960671
Monoisotopic Mass792.42960671
Topological Polar Surface Area222 Ų
Heavy Atom Count56
Formal Charge0
Complexity1630
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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