[(1R,3R,6S,7S,9S,10S,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-4-oxo-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] acetate
PubChem CID: 101093084
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 936.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,6S,7S,9S,10S,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-4-oxo-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C22H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQIXTEBDQIBFTP-TXJORZTCSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.401 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.112 |
| Compound Name | [(1R,3R,6S,7S,9S,10S,11S,12R,13S,14R)-6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-4-oxo-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4217318000000008 |
| Inchi | InChI=1S/C22H32O9/c1-10(2)20(27)14(30-12(4)23)21(28)15(5)9-19(26)16(20,6)22(21,29)18(31-19)7-11(3)13(24)8-17(15,18)25/h10-11,14,25-29H,7-9H2,1-6H3/t11-,14-,15+,16+,17+,18-,19+,20-,21-,22+/m1/s1 |
| Smiles | C[C@@H]1C[C@]23[C@](CC1=O)([C@@]4(C[C@](O2)([C@@]5([C@]3([C@]4([C@@H]([C@@]5(C(C)C)O)OC(=O)C)O)O)C)O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Persea Indica (Plant) Rel Props:Source_db:cmaup_ingredients