(1S,2R,4R,5S,7S,8S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecane-4,5,8-triol
PubChem CID: 53339023
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,2R,4R,5S,7S,8S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecane-4,5,8-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C28H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJMOPWKWCQVHKU-DENSHEPHSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.206 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.044 |
| Compound Name | (1S,2R,4R,5S,7S,8S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecane-4,5,8-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 482.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.381852400000001 |
| Inchi | InChI=1S/C28H50O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,26-,27+,28+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CO[C@@H]([C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)O)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Source_db:cmaup_ingredients