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Chemistry

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Also known as: 27-deoxyactein, 264624-38-6, 2d5auv13ax, [(1r,1'r,3'r,4s,4'r,5r,5'r,6'r,10's,12's,13's,16'r,18's,21'r)-1,4',6',12',17',17'-hexamethyl-18'-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate, Unii-2d5auv13ax, 26-deoxy-actein
Molecular Formula
C37H56O10
Molecular Weight
660.8  g/mol
InChI Key
GCMGJWLOGKSUGX-RBKCHLQLSA-N
FDA UNII
2D5AUV13AX

UNII-2D5AUV13AX
26-deoxyactein is a natural product found in Actaea elata, Actaea europaea, and other organisms with data available.
1 2D Structure

UNII-2D5AUV13AX

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
2.1.2 InChI
InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1
2.1.3 InChI Key
GCMGJWLOGKSUGX-RBKCHLQLSA-N
2.1.4 Canonical SMILES
CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
2.1.5 Isomeric SMILES
C[C@@H]1C[C@@]2([C@H]3[C@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C
2.2 Other Identifiers
2.2.1 UNII
2D5AUV13AX
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 26-deoxy-actein

2. 27-deoxyactein

2.3.2 Depositor-Supplied Synonyms

1. 27-deoxyactein

2. 264624-38-6

3. 2d5auv13ax

4. [(1r,1'r,3'r,4s,4'r,5r,5'r,6'r,10's,12's,13's,16'r,18's,21'r)-1,4',6',12',17',17'-hexamethyl-18'-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] Acetate

5. Unii-2d5auv13ax

6. 26-deoxy-actein

7. 27-deoxyactein, Hplc Grade

8. Schembl564106

9. Chebi:70242

10. Gcmgjwlogksugx-rbkchlqlsa-

11. Dtxsid20181062

12. Hy-n6264

13. Mfcd07783721

14. Zinc96086358

15. Akos037514979

16. Beta-d-xylopyranoside, (3beta,12beta,16beta,23s,24r,25r)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-9,19-cyclolanostan-3-yl

17. Cs-0032801

18. J-016441

19. Q27138580

20. .beta.-d-xylopyranoside, (3.beta.,12.beta.,16.beta.,23s,24r,25r)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-9,19-cyclolanostan-3-yl

2.4 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 660.8 g/mol
Molecular Formula C37H56O10
XLogP33.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass660.38734798 g/mol
Monoisotopic Mass660.38734798 g/mol
Topological Polar Surface Area136 Ų
Heavy Atom Count47
Formal Charge0
Complexity1360
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

REF. STANDARDS & IMPURITIES

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