(16R,17R,18S)-18-(4-bromobenzoyl)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
PubChem CID: 455256
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| Compound Synonyms | CHEMBL334861, BDBM50029986, 12-(4-Bromo-benzoyl)-6,6,10,11-tetramethyl-4-phenyl-11,12-dihydro-6H,10H-dipyrano[2,3-f, 2'',3''-h]chromen-2-one |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (16R,17R,18S)-18-(4-bromobenzoyl)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C32H27BrO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQVQZUBFENXUBC-ATLLOTDBSA-N |
| Fcsp3 | 0.25 |
| Logs | -0.391 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.252 |
| Compound Name | (16R,17R,18S)-18-(4-bromobenzoyl)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.104 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 571.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.576216452631581 |
| Inchi | InChI=1S/C32H27BrO5/c1-17-18(2)36-29-22-14-15-32(3,4)38-30(22)26-23(19-8-6-5-7-9-19)16-24(34)37-31(26)27(29)25(17)28(35)20-10-12-21(33)13-11-20/h5-18,25H,1-4H3/t17-,18+,25-/m0/s1 |
| Smiles | C[C@H]1[C@H](OC2=C([C@H]1C(=O)C3=CC=C(C=C3)Br)C4=C(C(=CC(=O)O4)C5=CC=CC=C5)C6=C2C=CC(O6)(C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients