Spongipregnoloside D
PubChem CID: 52931513
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| Compound Synonyms | Spongipregnoloside D, 3-O-(Rhaa1-4(Rhaa1-2)Glcb)-3beta-hydroxy-16beta-methoxy-pregn-5-en-20-one, LMST02030220 |
|---|---|
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | 1-[(3S,8S,9S,10R,13S,14S,16S,17R)-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-16-methoxy-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 | -0.9 |
| Molecular Formula | C40H64O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVNISBFHKJPJTA-XOFOKJNHSA-N |
| Fcsp3 | 0.925 |
| Logs | -3.417 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.884 |
| Compound Name | Spongipregnoloside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 800.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 800.419 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 800.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6322032000000037 |
| Inchi | InChI=1S/C40H64O16/c1-16(42)26-24(50-6)14-23-21-8-7-19-13-20(9-11-39(19,4)22(21)10-12-40(23,26)5)53-38-35(56-37-32(48)30(46)28(44)18(3)52-37)33(49)34(25(15-41)54-38)55-36-31(47)29(45)27(43)17(2)51-36/h7,17-18,20-38,41,43-49H,8-15H2,1-6H3/t17?,18?,20-,21+,22-,23-,24-,25?,26-,27-,28-,29?,30?,31+,32-,33-,34+,35?,36-,37-,38+,39-,40-/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)C[C@@H]([C@@H]6C(=O)C)OC)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