28-Homodolicholide
PubChem CID: 13517132
Connections displayed (default: 10).
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| Compound Synonyms | 28-Homodolicholide, 86630-40-2, DTXSID701317095 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(E,2S,3R,4R)-3,4-dihydroxy-5-propan-2-ylhept-5-en-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C29H48O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LRRBQWHWKJDDAW-OXMALERUSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -2.625 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.484 |
| Compound Name | 28-Homodolicholide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 492.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.683221400000002 |
| Inchi | InChI=1S/C29H48O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-26,30-33H,8-14H2,1-6H3/b17-7+/t16-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1 |
| Smiles | C/C=C(/[C@H]([C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)O)O)\C(C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Codiaeum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Cajucara (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Lancilimba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Madhuca Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pilocarpus Goudotianus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pinus Elliottii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Samanea Saman (Plant) Rel Props:Source_db:cmaup_ingredients