(1R,2R,5R,6R,10R,13S,15R)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
PubChem CID: 128818
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| Compound Synonyms | 86363-50-0, (1R,2R,5R,6R,10R,13S,15R)-5-[(2R,3E,5R)-5,6-DIMETHYLHEPT-3-EN-2-YL]-6,10-DIMETHYL-16,17-DIOXAPENTACYCLO[13.2.2.0(1),?.0(2),?.0(1)?,(1)?]NONADECA-8,18-DIEN-13-OL |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 826.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,5R,6R,10R,13S,15R)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Is Pains | False |
| Molecular Formula | C28H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWPYIYVSYQRISA-FOTVKWBESA-N |
| Fcsp3 | 0.7857142857142857 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (1R,2R,5R,6R,10R,13S,15R)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.313 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 426.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 426.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.089374200000001 |
| Inchi | InChI=1S/C28H42O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,12,15-16,18-23,29H,9-11,13-14,17H2,1-6H3/t19-,20+,21-,22+,23+,25+,26+,27-,28+/m0/s1 |
| Smiles | C[C@H](C=C[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@@]24C=C[C@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pothos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients