(1S,2S,3R,5S,6S,7R,14R,15S,18R,21S,22R)-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone
PubChem CID: 101575890
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,3R,5S,6S,7R,14R,15S,18R,21S,22R)-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C28H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QACVUYYDSXFEJW-RKWIMMEGSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.279 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.578 |
| Compound Name | (1S,2S,3R,5S,6S,7R,14R,15S,18R,21S,22R)-5,7,18-trihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-diene-13,19,24,27-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 526.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0415356000000022 |
| Inchi | InChI=1S/C28H30O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5-6,10,14-15,17-19,29,34-35H,1,7-9,11H2,2-4H3/t14-,15+,17+,18-,19-,23+,24-,25-,26-,27-,28-/m0/s1 |
| Smiles | C[C@]12C[C@H]([C@]3([C@]45[C@H]1C(=O)[C@@](O4)([C@H]6[C@H](CC[C@@]5(C(=O)O3)O)[C@]7(C(=O)CC=CC7=C[C@H]6O)C)O)C)OC(=O)C2=C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients