beta-D-Glucopyranoside, (1beta,3beta,22alpha,25S)-1,3,22-trihydroxyfurost-5-en-26-yl
PubChem CID: 15719188
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 145645-63-2, (1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-7,9,13-trimethyl-6-((3S)-3-methyl-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutyl)-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,14,16-triol, (1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,14,16-triol, DTXSID101152681, beta-D-Glucopyranoside, (1beta,3beta,22alpha,25S)-1,3,22-trihydroxyfurost-5-en-26-yl, I(2)-D-Glucopyranoside, (1I(2),3I(2),22I+/-,25S)-1,3,22-trihydroxyfurost-5-en-26-yl |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,14,16-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C33H54O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVRUZUGQEQHLOB-QQMVAJSHSA-N |
| Fcsp3 | 0.9393939393939394 |
| Logs | -3.973 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.441 |
| Compound Name | beta-D-Glucopyranoside, (1beta,3beta,22alpha,25S)-1,3,22-trihydroxyfurost-5-en-26-yl |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.372 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 610.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.494167000000004 |
| Inchi | InChI=1S/C33H54O10/c1-16(15-41-30-29(39)28(38)27(37)24(14-34)42-30)7-10-33(40)17(2)26-23(43-33)13-22-20-6-5-18-11-19(35)12-25(36)32(18,4)21(20)8-9-31(22,26)3/h5,16-17,19-30,34-40H,6-15H2,1-4H3/t16-,17-,19+,20+,21-,22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coriaria Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients