(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(3R,5R,8R,9S,10R,13S,14R,17R)-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
PubChem CID: 162980978
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(3R,5R,8R,9S,10R,13S,14R,17R)-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C42H72O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRUYJWYBNXTLOE-FTQGTFEVSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -4.069 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.487 |
| Compound Name | (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(3R,5R,8R,9S,10R,13S,14R,17R)-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 784.497 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.497 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 785.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.583055000000006 |
| Inchi | InChI=1S/C42H72O13/c1-22(2)9-8-15-41(7,55-37-35(51)33(49)31(47)26(20-44)53-37)24-12-16-39(5)23(24)10-11-28-40(39,6)17-13-27-38(3,4)29(14-18-42(27,28)21-45)54-36-34(50)32(48)30(46)25(19-43)52-36/h9,23-37,43-51H,8,10-21H2,1-7H3/t23-,24+,25-,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,39+,40+,41-,42-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)([C@@H]1CC[C@@]2([C@H]1CC[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]([C@@H](O5)CO)O)O)O)CO)C)C)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)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