Spongipregnoloside B
PubChem CID: 52931511
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| Compound Synonyms | Spongipregnoloside B, 3-O-(Rhaa1-4Glcb)-3beta-hydroxy-pregna-5,16-dien-20-one, 3beta-(alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyloxy)-pregna-5,16-dien-20-one, 3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl)-3beta-hydroxy-pregna-5,16-dien-20-one, CHEBI:185763, LMST02030218, 1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C33H52O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQFWUNNBRBJPRS-WYSHLAQCSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.616 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.297 |
| Compound Name | Spongipregnoloside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.351 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 624.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.934961600000004 |
| Inchi | InChI=1S/C33H52O11/c1-15(35)20-7-8-21-19-6-5-17-13-18(9-11-32(17,3)22(19)10-12-33(20,21)4)42-31-28(40)26(38)29(23(14-34)43-31)44-30-27(39)25(37)24(36)16(2)41-30/h5,16,18-31,34,36-40H,6-14H2,1-4H3/t16?,18-,19-,20+,21-,22-,23?,24-,25?,26+,27+,28?,29+,30-,31+,32-,33+/m0/s1 |
| Smiles | CC1[C@@H](C([C@H]([C@@H](O1)O[C@H]2[C@@H](C([C@@H](OC2CO)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6C(=O)C)C)C)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Spongiosa (Plant) Rel Props:Source_db:cmaup_ingredients