(1S,2S,3S,5S,7S,9R,10R,11S,12S,15R,16R)-2,16-dimethyl-15-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-3,5,10-triol
PubChem CID: 16656567
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| Topological Polar Surface Area | 73.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,3S,5S,7S,9R,10R,11S,12S,15R,16R)-2,16-dimethyl-15-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-3,5,10-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C28H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKVZMOJMCNBQFH-OUYYDURMSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.5 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.534 |
| Compound Name | (1S,2S,3S,5S,7S,9R,10R,11S,12S,15R,16R)-2,16-dimethyl-15-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-3,5,10-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 444.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.9364672 |
| Inchi | InChI=1S/C28H44O4/c1-15(2)16(3)7-8-17(4)19-9-10-20-23-21(11-12-26(19,20)5)27(6)22(30)13-18(29)14-28(27)25(32-28)24(23)31/h7-8,15,17-25,29-31H,3,9-14H2,1-2,4-6H3/b8-7+/t17-,18+,19-,20+,21+,22+,23+,24-,25-,26-,27+,28-/m1/s1 |
| Smiles | C[C@H](/C=C/C(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@@H]4[C@]5([C@@]3([C@H](C[C@@H](C5)O)O)C)O4)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynochthodes Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients