(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-(6-hydroxy-6-methylhept-1-en-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 122182599
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| Compound Synonyms | CHEMBL3594358 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-(6-hydroxy-6-methylhept-1-en-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C36H62O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NAZVBLNKFABUDF-WKTDWBCKSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -3.631 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.898 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-(6-hydroxy-6-methylhept-1-en-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.439 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.439 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 638.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.026174600000003 |
| Inchi | InChI=1S/C36H62O9/c1-19(10-9-13-32(2,3)43)20-11-15-35(7)26(20)21(38)16-24-34(6)14-12-25(39)33(4,5)30(34)22(17-36(24,35)8)44-31-29(42)28(41)27(40)23(18-37)45-31/h20-31,37-43H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,34-,35-,36-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1[C@H](C[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4C(=C)CCCC(C)(C)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients