(2S,3R,4R,5R,6S)-2-[(2S,3S,4S,5S)-4,5-dihydroxy-2-[[(3S,5R,8S,9S,10R,12S,13S,14R,17R)-12-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162928328
Connections displayed (default: 10).
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| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3S,4S,5S)-4,5-dihydroxy-2-[[(3S,5R,8S,9S,10R,12S,13S,14R,17R)-12-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C41H70O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QAKYPUDKYKSDPU-GGVADKTLSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.328 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.591 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2S,3S,4S,5S)-4,5-dihydroxy-2-[[(3S,5R,8S,9S,10R,12S,13S,14R,17R)-12-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.482 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 771.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9095876000000045 |
| Inchi | InChI=1S/C41H70O13/c1-36(2)24-10-15-39(6)25(17-21(43)28-20(9-14-40(28,39)7)41(8)16-12-27(54-41)37(3,4)49)38(24,5)13-11-26(36)52-35-33(29(45)22(44)19-50-35)53-34-32(48)31(47)30(46)23(18-42)51-34/h20-35,42-49H,9-19H2,1-8H3/t20-,21+,22+,23+,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35+,38+,39+,40-,41+/m1/s1 |
| Smiles | C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@@H]2CC[C@@]3([C@H]2[C@H](C[C@@H]4[C@@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)C)C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients