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Alisol E 23-acetate

CAT: 0926-FGA30158-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-FGA30158-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
155301-58-9
Smiles
CC (C) C1=CC=C (C=C1) NC2=C (C (=O) C3=CC=CC=C3C2=O) Cl
Molecular Formula
C32H52O6
Molecular Weight
532.80 g/mol
Controlled
No

Chemical Information

Alisol E 23-acetate
CAS Number155301-58-9
PubChem CID101661272
IUPAC Name[(3S,4S,6R)-2,3-dihydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-4-yl] acetate
Molecular FormulaC32H52O6
Molecular Weight532.8
XLogP4.4
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity1010
SMILES
C[C@H](C[C@@H]([C@@H](C(C)(C)O)O)OC(=O)C)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O
InChI
InChI=1S/C32H52O6/c1-18(16-23(38-19(2)33)27(36)29(5,6)37)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34,36-37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27+,30+,31+,32+/m1/s1
InChIKey
KRZLECBBHPYBFK-GLHMJAHESA-N
Chemical Structure
2D Structure
2D structure of Alisol E 23-acetate
CAS: 155301-58-9
CID: 101661272
Formula: C32H52O6
MW: 532.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.8
XLogP34.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass532.37638937
Monoisotopic Mass532.37638937
Topological Polar Surface Area104 Ų
Heavy Atom Count38
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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