(2R,3R,4S,5S,6R)-2-[[(2S,4aS,10aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 145973832
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4176491 |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 998.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2S,4aS,10aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C32H50O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OOOHIPSDJLSEBA-BBHZSTLUSA-N |
| Fcsp3 | 0.8125 |
| Logs | -2.991 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.567 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(2S,4aS,10aR)-5-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,9,10,10a-hexahydrophenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.325 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 642.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.362548466666668 |
| Inchi | InChI=1S/C32H50O13/c1-13(2)15-10-14-6-7-18-31(3,4)19(44-29-26(40)24(38)21(35)16(11-33)42-29)8-9-32(18,5)20(14)23(37)28(15)45-30-27(41)25(39)22(36)17(12-34)43-30/h10,13,16-19,21-22,24-27,29-30,33-41H,6-9,11-12H2,1-5H3/t16-,17-,18+,19+,21-,22-,24+,25+,26-,27-,29+,30+,32+/m1/s1 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients