3beta-(alpha-L-rhamnopyranosyloxy)-1beta,5beta,11alpha,14beta,19beta-pentahydroxy-5beta-card-20(22)-enolide
PubChem CID: 52931492
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| Compound Synonyms | SCHEMBL230974, LMST01120022, 1beta,3beta,5beta,11alpha,14beta,19beta-hexahydroxy-5beta-card-20(22)-enolide 3-O-(alpha-L-rhamnopyranoside), 3beta-(alpha-L-rhamnopyranosyloxy)-1beta,5beta,11alpha,14beta,19beta-pentahydroxy-5beta-card-20(22)-enolide |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C29H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPMXVESGRSUGHW-PCZRPPSHSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -2.454 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.066 |
| Compound Name | 3beta-(alpha-L-rhamnopyranosyloxy)-1beta,5beta,11alpha,14beta,19beta-pentahydroxy-5beta-card-20(22)-enolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.129885800000004 |
| Inchi | InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13?,15-,16+,17+,18+,19+,21+,22-,23?,24-,25?,26+,27-,28+,29-/m0/s1 |
| Smiles | CC1[C@@H](C([C@@H](C(O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apocynum Venetum (Plant) Rel Props:Source_db:cmaup_ingredients