(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-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-3-yl]oxy]oxane-3,4,5-triol
PubChem CID: 101847657
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | QOAMLEXTNGMRLG-MJCFYWFBSA-N |
| Fcsp3 | 0.9487179487179488 |
| Rotatable Bond Count | 11.0 |
| Heavy Atom Count | 52.0 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-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-3-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 742.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 742.45 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 742.9 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-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-3-yl]oxy]oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.2826528000000055 |
| Inchi | InChI=1S/C39H66O13/c1-18(2)6-9-25(42)19(3)29-26(50-37-35(48)33(46)31(44)28(17-41)52-37)15-24-22-8-7-20-14-21(10-12-38(20,4)23(22)11-13-39(24,29)5)49-36-34(47)32(45)30(43)27(16-40)51-36/h7,18-19,21-37,40-48H,6,8-17H2,1-5H3/t19-,21+,22-,23+,24+,25+,26+,27-,28-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+/m1/s1 |
| Smiles | C[C@@H]([C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@H](CCC(C)C)O |
| Xlogp | 2.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C39H66O13 |
- 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