Cimiracemoside B (C36)
PubChem CID: 70697881
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| Compound Synonyms | Cimiracemoside B (C36), UNII-3TG3M7GRP4, 3TG3M7GRP4, 25-o-Methoxycimigenol 3-o-alpha-L-arabinopyranoside, 343249-40-1, CHEBI:66702, 25-o-Methoxycimigenol 3-o-alpha-L-arabinopyranoside (24S) (constituent of Black cohosh) [DSC], alpha-L-Arabinopyranoside, (3beta,15alpha,16alpha,23R,24S)-16,23:16,24-diepoxy-15-hydroxy-25-methoxy-9,19-cyclolanostan-3-yl, (2S,4aR,5aS,7aR,7bR,8R,10R,11S,12aS,13R,13aS,13bR,15aR)-13-hydroxy-11-(2-methoxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-10,12a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepin-2-yl alpha-L-arabinopyranoside, 25-O-METHOXYCIMIGENOL 3-O-.ALPHA.-L-ARABINOPYRANOSIDE, .ALPHA.-L-ARABINOPYRANOSIDE, (3.BETA.,15.ALPHA.,16.ALPHA.,23R,24S)-16,23:16,24-DIEPOXY-15-HYDROXY-25-METHOXY-9,19-CYCLOLANOSTAN-3-YL, 25-O-METHOXYCIMIGENOL 3-O-.ALPHA.-L-ARABINOPYRANOSIDE (24S) (CONSTITUENT OF BLACK COHOSH) [DSC], (2S,3R,4S,5S)-2-(((1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-methoxypropan-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, (2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-methoxypropan-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, (2S,4aR,5aS,7aR,7bR,8R,10R,11S,12aS,13R,13aS,13bR,15aR)-13-hydroxy-11-(2-methoxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-10,12a-epoxycyclopropa(1',8a')naphtho(2',1':4,5)indeno(2,1-b)oxepin-2-yl alpha-L-arabinopyranoside, 25-O-Methoxycimigenol 3-O-a-L-arabinopyranoside, 25-O-Methoxycimigenol 3-O-I+--L-arabinopyranoside, Q27135323, 25-O-METHOXYCIMIGENOL 3-O-ALPHA-L-ARABINOPYRANOSIDE (24S) (CONSTITUENT OF BLACK COHOSH) |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-methoxypropan-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 |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C36H58O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LAOCOVISLMUJNC-NORDHZMASA-N |
| Fcsp3 | 1.0 |
| Logs | -2.23 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.058 |
| Compound Name | Cimiracemoside B (C36) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.408 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 634.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.183276200000003 |
| Inchi | InChI=1S/C36H58O9/c1-18-15-20-27(31(4,5)41-8)45-36(44-20)26(18)32(6)13-14-35-17-34(35)12-11-23(43-28-25(39)24(38)19(37)16-42-28)30(2,3)21(34)9-10-22(35)33(32,7)29(36)40/h18-29,37-40H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24+,25-,26-,27+,28+,29-,32-,33-,34-,35+,36+/m1/s1 |
| 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)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients