[(3S,4R,6R)-6-[(3R,5R,8S,9S,10R,12R,13S,14R,17S)-3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2,2,6-trimethyloxan-4-yl] acetate
PubChem CID: 163025946
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| Topological Polar Surface Area | 234.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | [(3S,4R,6R)-6-[(3R,5R,8S,9S,10R,12R,13S,14R,17S)-3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2,2,6-trimethyloxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C43H72O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGEPCXUCMCNZFV-BOFCYVIISA-N |
| Fcsp3 | 0.9767441860465116 |
| Logs | -3.681 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.026 |
| Compound Name | [(3S,4R,6R)-6-[(3R,5R,8S,9S,10R,12R,13S,14R,17S)-3-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2,2,6-trimethyloxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 828.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 828.487 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 829.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.951410800000005 |
| Inchi | InChI=1S/C43H72O15/c1-20(45)54-24-17-43(9,58-39(4,5)35(24)52)21-10-14-42(8)29(21)22(46)16-27-40(6)13-12-28(38(2,3)26(40)11-15-41(27,42)7)56-37-34(32(50)31(49)25(18-44)55-37)57-36-33(51)30(48)23(47)19-53-36/h21-37,44,46-52H,10-19H2,1-9H3/t21-,22+,23-,24+,25+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,40-,41-,42+,43+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@](OC([C@H]1O)(C)C)(C)[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]([C@H](O6)CO)O)O)O[C@@H]7[C@@H]([C@@H]([C@H](CO7)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