(2S,3R,4S,5R)-2-[(14R,16S,18S)-14,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
PubChem CID: 6324954
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(14R,16S,18S)-14,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C32H52O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDJCQFDFKCXDKX-GABHVDRYSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.018 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.238 |
| Compound Name | (2S,3R,4S,5R)-2-[(14R,16S,18S)-14,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.361 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 580.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.921505800000003 |
| Inchi | InChI=1S/C32H52O9/c1-16-5-10-32(39-14-16)17(2)25-23(41-32)12-21-19-6-9-31(37)13-18(40-28-27(36)26(35)22(33)15-38-28)11-24(34)30(31,4)20(19)7-8-29(21,25)3/h16-28,33-37H,5-15H2,1-4H3/t16?,17?,18-,19?,20?,21?,22+,23?,24+,25?,26-,27+,28-,29?,30?,31-,32?/m0/s1 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC[C@]6(C5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)O)C)C)OC1 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Source_db:cmaup_ingredients