20-Glucoginsenoside RF
PubChem CID: 3052077
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| Compound Synonyms | 20-Glucoginsenoside RF, 2'-O-Glucoginsenoside-Rf, beta-D-Glucopyranoside, (3-beta,6-alpha,12-beta)-20-(beta-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-beta-D-glucopyranosyl- |
|---|---|
| Topological Polar Surface Area | 318.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(6R,10R,12S,14R,17S)-3,12-dihydroxy-4,4,10,14,15-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C48H82O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVHFYBWKXJPMMM-MGBLTDNXSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -3.299 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.627 |
| Compound Name | 20-Glucoginsenoside RF |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 962.545 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 962.545 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 963.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.539523000000006 |
| Inchi | InChI=1S/C48H82O19/c1-20(2)10-9-12-47(7,67-43-39(61)36(58)33(55)28(18-50)64-43)24-14-21(3)48(8)23-16-26(41-45(4,5)30(53)11-13-46(41,6)22(23)15-25(52)31(24)48)62-44-40(37(59)34(56)29(19-51)65-44)66-42-38(60)35(57)32(54)27(17-49)63-42/h10,21-44,49-61H,9,11-19H2,1-8H3/t21?,22?,23?,24-,25-,26+,27+,28+,29+,30?,31?,32+,33+,34+,35-,36-,37-,38+,39+,40+,41?,42-,43-,44+,46+,47-,48+/m0/s1 |
| Smiles | CC1C[C@@H](C2[C@]1(C3C[C@H](C4[C@@](C3C[C@@H]2O)(CCC(C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)[C@](C)(CCC=C(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients