(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(6R,10R,12S,14R)-3,12-dihydroxy-17-[(E,2S)-2-hydroxy-6-methyloct-5-en-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 6441009
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| Compound Synonyms | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(6R,10R,12S,14R)-3,12-dihydroxy-17-[(E,2S)-2-hydroxy-6-methyloct-5-en-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol, SCHEMBL15557558, AKOS032948327 |
|---|---|
| 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 | 15.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(6R,10R,12S,14R)-3,12-dihydroxy-17-[(E,2S)-2-hydroxy-6-methyloct-5-en-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C42H72O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOVKKEKBURQILF-HOJASPKOSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -4.129 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.446 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(6R,10R,12S,14R)-3,12-dihydroxy-17-[(E,2S)-2-hydroxy-6-methyloct-5-en-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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 | 21.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.063155000000004 |
| Inchi | InChI=1S/C42H72O13/c1-9-20(2)11-10-14-42(8,51)22-12-15-40(6)24-18-26(36-39(4,5)28(45)13-16-41(36,7)23(24)17-25(44)29(22)40)53-38-35(33(49)31(47)27(19-43)54-38)55-37-34(50)32(48)30(46)21(3)52-37/h11,21-38,43-51H,9-10,12-19H2,1-8H3/b20-11+/t21-,22?,23?,24?,25-,26+,27+,28?,29?,30-,31+,32+,33-,34+,35+,36?,37-,38+,40+,41+,42-/m0/s1 |
| Smiles | CC/C(=C/CC[C@@](C)(C1CC[C@]2(C1[C@H](CC3C2C[C@H](C4[C@@]3(CCC(C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)C)O)/C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients