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3-Epiturraeanthin

CAT: 0926-XAA41524-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-XAA41524-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
22415-24-3
MDL Number
MFCD20274850
Smiles
CC (=O) OC1CCC2 (C3CCC4 (C (CCC4 (C3=CCC2C1 (C) C) C) C5CC (OC5O) C6C (O6) (C) C) C) C
Molecular Formula
C32H50O5
Molecular Weight
514.7 g/mol
Controlled
No

Chemical Information

3-Epiturraeanthin
CAS Number22415-24-3
PubChem CID91895421
IUPAC Name[(3R,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Molecular FormulaC32H50O5
Molecular Weight514.7
XLogP6.6
Topological Polar Surface Area68.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count37
Formal Charge0
Complexity999
SMILES
CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H](CC[C@@]4(C3=CC[C@H]2C1(C)C)C)[C@@H]5C[C@@H](O[C@H]5O)[C@H]6C(O6)(C)C)C)C
InChI
InChI=1S/C32H50O5/c1-18(33)35-25-13-14-30(6)21-12-16-31(7)20(19-17-23(36-27(19)34)26-29(4,5)37-26)11-15-32(31,8)22(21)9-10-24(30)28(25,2)3/h9,19-21,23-27,34H,10-17H2,1-8H3/t19-,20-,21-,23+,24-,25+,26-,27+,30+,31-,32+/m0/s1
InChIKey
LZXAHLRMHMCWBP-CJFZJSPJSA-N
Chemical Structure
2D Structure
2D structure of 3-Epiturraeanthin
CAS: 22415-24-3
CID: 91895421
Formula: C32H50O5
MW: 514.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight514.7
XLogP36.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass514.36582469
Monoisotopic Mass514.36582469
Topological Polar Surface Area68.3 Ų
Heavy Atom Count37
Formal Charge0
Complexity999
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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