(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 44575558
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| Compound Synonyms | CHEMBL443159 |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C31H50O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWWDQADJKZUJBE-KGEWGPAESA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -3.052 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.458 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.335 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 598.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.653826000000003 |
| Inchi | InChI=1S/C31H50O11/c1-30-9-3-4-18(30)17-6-5-15-12-16(7-11-31(15,2)19(17)8-10-30)40-29-27(38)25(36)23(34)21(42-29)14-39-28-26(37)24(35)22(33)20(13-32)41-28/h15-16,18,20-29,32-38H,3-14H2,1-2H3/t15?,16-,18-,20+,21+,22+,23+,24-,25-,26+,27+,28+,29+,30-,31-/m0/s1 |
| Smiles | C[C@@]12CCC[C@H]1C3=C(CC2)[C@]4(CC[C@@H](CC4CC3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vernonia Colorata (Plant) Rel Props:Source_db:cmaup_ingredients