(1S,2S,4R,5R,10R,11S,13S,15S,16S,17R,20S)-4,5,13,17-tetrahydroxy-4',5',10,16,20-pentamethylspiro[14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-ene-15,2'-3H-pyran]-6',9-dione
PubChem CID: 162961434
Connections displayed (default: 10).
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,4R,5R,10R,11S,13S,15S,16S,17R,20S)-4,5,13,17-tetrahydroxy-4',5',10,16,20-pentamethylspiro[14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-ene-15,2'-3H-pyran]-6',9-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C28H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMNDUEXLEMOCBZ-FSCAMBMGSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.139 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.62 |
| Compound Name | (1S,2S,4R,5R,10R,11S,13S,15S,16S,17R,20S)-4,5,13,17-tetrahydroxy-4',5',10,16,20-pentamethylspiro[14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-ene-15,2'-3H-pyran]-6',9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7940448000000018 |
| Inchi | InChI=1S/C28H38O8/c1-14-12-27(35-22(31)15(14)2)16(3)25(32)10-8-18-17-11-21(30)26(33)9-6-7-20(29)23(26,4)19(17)13-28(34,36-27)24(18,25)5/h6-7,16-19,21,30,32-34H,8-13H2,1-5H3/t16-,17-,18-,19-,21+,23-,24-,25+,26-,27+,28-/m0/s1 |
| Smiles | C[C@H]1[C@@]2(CC[C@@H]3[C@@]2([C@](C[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)(O[C@]16CC(=C(C(=O)O6)C)C)O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Ledebouriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients