Combretanone D
PubChem CID: 51041311
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Combretanone D, CHEBI:69998, DTXSID101199467, Q27138341, (23R)-7beta,23-dihydroxy-9beta,19-cyclolanost-24-en-3-one, 9,19-Cyclolanost-24-en-3-one, 7,23-dihydroxy-, (7I(2),23R)-, 1268242-85-8 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDIQNEFJFYZXIU-VOEAOCOZSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.309 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.737 |
| Compound Name | Combretanone D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.704208200000003 |
| Inchi | InChI=1S/C30H48O3/c1-18(2)14-20(31)15-19(3)21-8-10-28(7)25-22(32)16-23-26(4,5)24(33)9-11-29(23)17-30(25,29)13-12-27(21,28)6/h14,19-23,25,31-32H,8-13,15-17H2,1-7H3/t19-,20+,21-,22+,23+,25+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](C[C@H](C=C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Combretum Quadrangulare (Plant) Rel Props:Source_db:npass_chem_all