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Synopsis

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Also known as: 214146-75-5, 7,8-didehydro-27-deoxyactein, 9h7xn615a3, [(1r,1's,3'r,4s,4'r,5r,5'r,6'r,10's,12'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]docos-13-ene]-3'-yl] acetate, Unii-9h7xn615a3, Hy-n5088

Molecular Formula

C₃₇H₅₄O₁₀

Molecular Weight

658.8 g/mol

InChI Key

PBKJAWKRZRAQQO-YTGDHQJGSA-N

FDA UNII

9H7XN615A3

26-deoxycimicifugoside is a natural product found in Actaea asiatica, Actaea racemosa, and Actaea simplex with data available.

1 2D Structure

26-Deoxycimicifugoside

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,1'S,3'R,4S,4'R,5R,5'R,6'R,10'S,12'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]docos-13-ene]-3'-yl] acetate

2.1.2 InChI

InChI=1S/C37H54O10/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/h9,18,20-22,24-30,39-41H,8,10-17H2,1-7H3/t18-,20-,21+,22+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1

2.1.3 InChI Key

PBKJAWKRZRAQQO-YTGDHQJGSA-N

2.1.4 Canonical SMILES

CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(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=C7[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

9H7XN615A3

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 7,8-didehydro-27-deoxyactein

2.3.2 Depositor-Supplied Synonyms

1. 214146-75-5

2. 7,8-didehydro-27-deoxyactein

3. 9h7xn615a3

4. [(1r,1's,3'r,4s,4'r,5r,5'r,6'r,10's,12'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]docos-13-ene]-3'-yl] Acetate

5. Unii-9h7xn615a3

6. Hy-n5088

7. Zinc255257886

8. 26-deoxycimicifugoside, (-)-

9. Cs-0032406

10. Q27272561

11. 26-deoxycimicifugoside (constituent Of Black Cohosh) [dsc]

12. .beta.-d-xylopyranoside, (3.beta.,12.beta.,16.beta.,23s,24r,25r)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-9,19-cyclolanost-7-en-3-yl

13. Beta-d-xylopyranoside, (3beta,12beta,16beta,23s,24r,25r)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-9,19-cyclolanost-7-en-3-yl

2.4 Create Date

2014-03-02

3 Chemical and Physical Properties

Molecular Formula	C₃₇H₅₄O₁₀
Molecular Weight	658.8 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	658.37169792 g/mol
Monoisotopic Mass	658.37169792 g/mol
Topological Polar Surface Area	136 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	1410
Isotope Atom Count	0
Defined Atom Stereocenter Count	17
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1