[(1R,5S,6S,9S,10S,11R,13R,14S,15R,18S,20R)-6-(furan-3-yl)-3,11,15,18-tetrahydroxy-5,10,14-trimethyl-4,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icos-2-en-20-yl] acetate
PubChem CID: 101562401
Connections displayed (default: 10).
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,5S,6S,9S,10S,11R,13R,14S,15R,18S,20R)-6-(furan-3-yl)-3,11,15,18-tetrahydroxy-5,10,14-trimethyl-4,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icos-2-en-20-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C28H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDXWQLULAFZDOP-RWCUPJAESA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -3.779 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.697 |
| Compound Name | [(1R,5S,6S,9S,10S,11R,13R,14S,15R,18S,20R)-6-(furan-3-yl)-3,11,15,18-tetrahydroxy-5,10,14-trimethyl-4,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icos-2-en-20-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 530.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0541024210526344 |
| Inchi | InChI=1S/C28H34O10/c1-12(29)38-19-9-18(32)28-11-37-24(35)26(19,3)16(28)8-17(31)27(4)21-15(30)7-14(13-5-6-36-10-13)25(21,2)23(34)20(33)22(27)28/h5-6,10,14,16-19,21,24,31-33,35H,7-9,11H2,1-4H3/t14-,16-,17+,18-,19+,21+,24+,25-,26-,27-,28-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]([C@]23CO[C@H]([C@]1([C@@H]2C[C@H]([C@@]4(C3=C(C(=O)[C@@]5([C@H]4C(=O)C[C@H]5C6=COC=C6)C)O)C)O)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients