(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
PubChem CID: 101794564
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C35H58O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPWKXRRABGYQNI-DLVCFKCCSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.73 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.126 |
| Compound Name | (2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.408 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 622.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.299108000000001 |
| Inchi | InChI=1S/C35H58O9/c1-29(2)22(38)9-11-35-17-34(35)13-12-31(5)26(33(7)10-8-23(39)30(3,4)44-33)18(36)15-32(31,6)21(34)14-20(27(29)35)43-28-25(41)24(40)19(37)16-42-28/h18-28,36-41H,8-17H2,1-7H3/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27-,28-,31+,32-,33+,34-,35+/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@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)(C)C)O |
| Nring | 7.0 |
| 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