Rubianoside I
PubChem CID: 21629628
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| Compound Synonyms | rubianoside I, ((1R,4S,5S,6S,8R,10R,11R,13S,17R,18R,19S,22S)-6-hydroxy-4,9,9,13,17-pentamethyl-22-propan-2-yl-10-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-20-oxahexacyclo(17.2.2.01,18.04,17.05,14.08,13)tricos-14-en-11-yl) acetate, (1R,4S,5S,6S,8S,10R,11R,13S,17R,18R,19S,22S)-6-Hydroxy-4,9,9,13,17-pentamethyl-22-(propan-2-yl)-10-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-20-oxahexacyclo(17.2.2.0,.0,.0,.0,)tricos-14-en-11-yl acetic acid, (1R,4S,5S,6S,8S,10R,11R,13S,17R,18R,19S,22S)-6-Hydroxy-4,9,9,13,17-pentamethyl-22-(propan-2-yl)-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[17.2.2.0,.0,.0,.0,]tricos-14-en-11-yl acetic acid, [(1R,4S,5S,6S,8R,10R,11R,13S,17R,18R,19S,22S)-6-hydroxy-4,9,9,13,17-pentamethyl-22-propan-2-yl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricos-14-en-11-yl] acetate, CHEMBL445475, 550376-21-1 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(1R,4S,5S,6S,8R,10R,11R,13S,17R,18R,19S,22S)-6-hydroxy-4,9,9,13,17-pentamethyl-22-propan-2-yl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricos-14-en-11-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C38H60O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCVHJBCXBZFWRS-BGKZYWRXSA-N |
| Fcsp3 | 0.9210526315789472 |
| Logs | -4.466 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.087 |
| Compound Name | Rubianoside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 676.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.419 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 676.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.110305600000001 |
| Inchi | InChI=1S/C38H60O10/c1-18(2)21-13-23-31-37(8)10-9-20-27(36(37,7)11-12-38(21,31)17-45-23)22(41)14-26-34(4,5)32(24(46-19(3)40)15-35(20,26)6)48-33-30(44)29(43)28(42)25(16-39)47-33/h9,18,21-33,39,41-44H,10-17H2,1-8H3/t21-,22-,23-,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,35+,36-,37+,38+/m0/s1 |
| Smiles | CC(C)[C@@H]1C[C@H]2[C@H]3[C@]1(CC[C@@]4([C@@]3(CC=C5[C@H]4[C@H](C[C@@H]6[C@@]5(C[C@H]([C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC(=O)C)C)O)C)C)CO2 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients