(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-5-hydroxy-2-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 101847656
Connections displayed (default: 10).
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| Topological Polar Surface Area | 337.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-5-hydroxy-2-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C49H82O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUYQQZFQIDNSNK-SGYKIBTBSA-N |
| Fcsp3 | 0.9591836734693876 |
| Logs | -3.779 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.348 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-5-hydroxy-2-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1006.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1006.53 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1007.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.498978800000006 |
| Inchi | InChI=1S/C49H82O21/c1-19(2)7-10-27(52)20(3)33-30(66-46-41(62)38(59)36(57)31(16-50)67-46)15-26-24-9-8-22-13-23(51)14-32(49(22,6)25(24)11-12-48(26,33)5)68-47-43(70-45-40(61)37(58)34(55)21(4)65-45)42(29(54)18-64-47)69-44-39(60)35(56)28(53)17-63-44/h8,19-21,23-47,50-62H,7,9-18H2,1-6H3/t20-,21+,23-,24-,25+,26+,27+,28-,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39-,40-,41-,42+,43-,44+,45+,46-,47+,48+,49+/m1/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3C[C@@H](CC4=CC[C@@H]5[C@@H]([C@@]34C)CC[C@]6([C@H]5C[C@@H]([C@@H]6[C@H](C)[C@H](CCC(C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Drosera Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Galium Rivale (Plant) Rel Props:Source_db:cmaup_ingredients