(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S)-4,5-dihydroxy-2-[[(3S,5R,8S,9R,10S,12S,13S,14R,17R)-12-hydroxy-10-(hydroxymethyl)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,14-tetramethyl-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: 163002062
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S)-4,5-dihydroxy-2-[[(3S,5R,8S,9R,10S,12S,13S,14R,17R)-12-hydroxy-10-(hydroxymethyl)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,14-tetramethyl-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 | 2.9 |
| Molecular Formula | C41H70O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACBHUXKWIVNLOD-WLUHNBBQSA-N |
| Fcsp3 | 0.951219512195122 |
| Logs | -4.184 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.254 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S)-4,5-dihydroxy-2-[[(3S,5R,8S,9R,10S,12S,13S,14R,17R)-12-hydroxy-10-(hydroxymethyl)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,14-tetramethyl-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 | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.761987600000005 |
| Inchi | InChI=1S/C41H70O13/c1-21(2)9-8-13-40(7,50)22-10-14-39(6)29(22)23(44)17-27-38(39,5)15-11-26-37(3,4)28(12-16-41(26,27)20-43)53-36-34(30(46)24(45)19-51-36)54-35-33(49)32(48)31(47)25(18-42)52-35/h9,22-36,42-50H,8,10-20H2,1-7H3/t22-,23+,24+,25+,26+,27-,28+,29-,30-,31+,32-,33+,34+,35-,36-,38+,39-,40+,41-/m1/s1 |
| Smiles | CC(=CCC[C@@](C)([C@@H]1CC[C@@]2([C@H]1[C@H](C[C@@H]3[C@@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@@H]5[C@H]([C@@H]([C@H](CO5)O)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)CO)C)O)C)O)C |
| Nring | 6.0 |
| 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