Spongipregnoloside C
PubChem CID: 52931512
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| Compound Synonyms | Spongipregnoloside C, 3-O-(Rhaa1-4(Rhaa1-2)Glcb)-3beta-hydroxy-pregna-5,16-dien-20-one, 3-O-alpha-L-rhamnopyranosyl-(1-4)[alpha-L-rhamnopyranosyl-(1-2)]-beta-D-glucopyranosyl)-3beta-hydroxy-pregna-5,16-dien-20-one, 3beta-(alpha-L-rhamnopyranosyl-(1-4)[alpha-L-rhamnopyranosyl-(1-2)]-beta-D-glucopyranosyloxy)-pregna-5,16-dien-20-one, CHEBI:184560, LMST02030219, 1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,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 | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | 1-[(3S,8S,9S,10R,13S,14S,17S)-3-[(2R,4S,5S)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,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 | -0.1 |
| Molecular Formula | C39H62O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDEUIBHHZWDISF-PJNQXHPLSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -3.504 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.989 |
| Compound Name | Spongipregnoloside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.409 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.409 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 770.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.022342000000004 |
| Inchi | InChI=1S/C39H62O15/c1-16(41)22-8-9-23-21-7-6-19-14-20(10-12-38(19,4)24(21)11-13-39(22,23)5)51-37-34(54-36-31(47)29(45)27(43)18(3)50-36)32(48)33(25(15-40)52-37)53-35-30(46)28(44)26(42)17(2)49-35/h6,17-18,20-37,40,42-48H,7-15H2,1-5H3/t17?,18?,20-,21-,22+,23-,24-,25?,26-,27-,28?,29?,30+,31-,32-,33+,34?,35-,36-,37+,38-,39+/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[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Spongiosa (Plant) Rel Props:Source_db:cmaup_ingredients