(2S,3R,4S,5S)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
PubChem CID: 101794565
Connections displayed (default: 10).
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| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4S,5S)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C40H66O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJFOFRQPZYUTSB-AJJODJASSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.775 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.734 |
| Compound Name | (2S,3R,4S,5S)-2-[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 754.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 754.45 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 754.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.028621000000004 |
| Inchi | InChI=1S/C40H66O13/c1-34(2)25(51-33-29(27(47)22(44)17-50-33)52-32-28(48)26(46)21(43)16-49-32)9-11-40-18-39(40)13-12-36(5)31(38(7)10-8-24(45)35(3,4)53-38)20(42)15-37(36,6)23(39)14-19(41)30(34)40/h19-33,41-48H,8-18H2,1-7H3/t19-,20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33-,36+,37-,38+,39-,40+/m0/s1 |
| Smiles | C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@@H](C(O6)(C)C)O)C)O)C)O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Minima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rodgersia Aesculifolia (Plant) Rel Props:Source_db:cmaup_ingredients