(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,5S)-5,6-dihydroxy-6-methylhept-2-en-2-yl]-3,12-dihydroxy-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: 122182598
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| Compound Synonyms | CHEMBL3594352 |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,5S)-5,6-dihydroxy-6-methylhept-2-en-2-yl]-3,12-dihydroxy-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 | 3.3 |
| Molecular Formula | C36H62O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LUAGNOHUTIDEJE-GCWDLXLYSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -3.331 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.607 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,5S)-5,6-dihydroxy-6-methylhept-2-en-2-yl]-3,12-dihydroxy-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 | 654.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.434 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 654.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.498368400000005 |
| Inchi | InChI=1S/C36H62O10/c1-18(9-10-25(40)33(4,5)44)19-11-14-35(7)26(19)20(38)15-23-34(6)13-12-24(39)32(2,3)30(34)21(16-36(23,35)8)45-31-29(43)28(42)27(41)22(17-37)46-31/h9,19-31,37-44H,10-17H2,1-8H3/b18-9+/t19-,20-,21+,22-,23-,24+,25+,26+,27-,28+,29-,30+,31-,34-,35-,36-/m1/s1 |
| Smiles | C/C(=C\C[C@@H](C(C)(C)O)O)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients