Cimicifugoside M

Synopsis, Chemistry

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Also known as: Cimicifugoside m, 256925-92-5, Cimigenol-3-o-alpha-l-arabinoside, 4dc28j6r1k, (2s,3r,4s,5s)-2-[[(1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21r,22s)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol, Unii-4dc28j6r1k

Molecular Formula

C₃₅H₅₆O₉

Molecular Weight

620.8 g/mol

InChI Key

BTPYUWOBZFGKAI-BKJHYQRZSA-N

FDA UNII

4DC28J6R1K

cimiracemoside c is a natural product found in Actaea dahurica, Actaea elata, and other organisms with data available.

1 2D Structure

Cimicifugoside M

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol

2.1.2 InChI

InChI=1S/C35H56O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18+,19-,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1

2.1.3 InChI Key

BTPYUWOBZFGKAI-BKJHYQRZSA-N

2.1.4 Canonical SMILES

CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)O

2.1.5 Isomeric SMILES

C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)O2)C(C)(C)O

2.2 Other Identifiers

2.2.1 UNII

4DC28J6R1K

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cimigenol 3-o-alpha-l-arabinopyranoside

2. Cimigenol 3aap

2.3.2 Depositor-Supplied Synonyms

1. Cimicifugoside M

2. 256925-92-5

3. Cimigenol-3-o-alpha-l-arabinoside

4. 4dc28j6r1k

5. (2s,3r,4s,5s)-2-[[(1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21r,22s)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol

6. Unii-4dc28j6r1k

7. Cimigenol 3-o-alpha-l-arabinoside

8. Cimigenol 3-o-alpha-l-arabinopyranoside

9. Schembl4921749

10. Zinc96023692

11. Akos032948479

12. Akos037514588

13. Alpha-l-arabinopyranoside, (3beta,15alpha,16alpha,23r,24s)-16,23:16,24-diepoxy-15,25-dihydroxy-9,19-cyclolanostan-3-yl

14. Cimigenol 3-o-.alpha.-l-arabinoside

15. Cimigenol-3-o-.alpha.-l-arabinoside

16. Cimigenol 3-o-.alpha.-l-arabinopyranoside

17. Q27259441

18. Cimigenol 3-o-.alpha.-l-arabinopyranoside (constituent Of Black Cohosh) [dsc]

19. .alpha.-l-arabinopyranoside, (3.beta.,15.alpha.,16.alpha.,23r,24s)-16,23:16,24-diepoxy-15,25-dihydroxy-9,19-cyclolanostan-3-yl

2.4 Create Date

2007-02-10

3 Chemical and Physical Properties

Molecular Formula	C₃₅H₅₆O₉
Molecular Weight	620.8 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	620.39243336 g/mol
Monoisotopic Mass	620.39243336 g/mol
Topological Polar Surface Area	138 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1210
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