[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10S,13R,15S)-15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID: 162942558
Connections displayed (default: 10).
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10S,13R,15S)-15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C31H48O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSXPSVMPYIAGOS-CHGWGSRQSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -4.101 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.834 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10S,13R,15S)-15-(3-hydroxy-3-methylbutanoyl)oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 580.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.537833000000003 |
| Inchi | InChI=1S/C31H48O10/c1-16-17-7-8-20-29(4)10-6-11-30(5,27(37)41-26-24(36)23(35)22(34)18(15-32)39-26)19(29)9-12-31(20,13-17)25(16)40-21(33)14-28(2,3)38/h17-20,22-26,32,34-36,38H,1,6-15H2,2-5H3/t17-,18-,19+,20+,22-,23+,24-,25+,26+,29-,30-,31-/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4OC(=O)CC(C)(C)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Polyschistum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients