CID 6712225
PubChem CID: 6712225
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| Compound Synonyms | Physalin O, NSC661114, NSC-661114, NCI60_021298 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,14R,18R,22R,25S)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Is Pains | False |
| Molecular Formula | C28H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFAOFAWTSOFSQA-CXIAJCDZSA-N |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 0.0 |
| Compound Name | CID 6712225 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.2 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 528.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 528.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.072934800000002 |
| Inchi | InChI=1S/C28H32O10/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/h5,7,10,12,14-15,17-19,29,34-35H,6,8-9,11H2,1-4H3/t12-,14?,15?,17-,18?,19+,23-,24+,25?,26+,27?,28?/m1/s1 |
| Smiles | C[C@@H]1C(=O)O[C@@H]2C[C@]1([C@@H]3C(=O)C4(C5C(CC[C@]6(C3(C2(OC6=O)C)O4)O)[C@@]7(C(=CC5O)CC=CC7=O)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients