Langduin D
PubChem CID: 21457936
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| Compound Synonyms | Langduin D, CHEBI:69823, Q27138164 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,15R,16R,17R,22R)-9-acetyl-8,15-dihydroxy-10-methoxy-17,21,21-trimethyl-3,13,25-trioxaheptacyclo[13.9.2.01,16.02,14.05,14.07,12.017,22]hexacosa-5,7,9,11-tetraene-4,26-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C29H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMCKQXKJWRGZMH-YTUCCQTESA-N |
| Fcsp3 | 0.6206896551724138 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Langduin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.205 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 524.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 524.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.68535130526316 |
| Inchi | InChI=1S/C29H32O9/c1-13(30)19-17(35-5)12-16-14(20(19)31)11-15-21(32)36-23-27-10-7-18-25(2,3)8-6-9-26(18,4)22(27)28(34,24(33)38-27)29(15,23)37-16/h11-12,18,22-23,31,34H,6-10H2,1-5H3/t18-,22+,23+,26-,27+,28+,29?/m1/s1 |
| Smiles | CC(=O)C1=C(C=C2C(=C1O)C=C3C(=O)O[C@@H]4C3(O2)[C@@]5([C@@H]6[C@]4(CC[C@H]7[C@]6(CCCC7(C)C)C)OC5=O)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients