(3S,8S,9S,10R,11R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16-triol
PubChem CID: 102078084
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| Compound Synonyms | CHEMBL5267055 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,8S,9S,10R,11R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16-triol |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C28H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OAICOSKBQLOMBW-SOHCERLJSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -5.295 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.783 |
| Compound Name | (3S,8S,9S,10R,11R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 430.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9160726000000015 |
| Inchi | InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)25-23(30)14-22-21-10-9-19-13-20(29)11-12-27(19,5)26(21)24(31)15-28(22,25)6/h9,16,18,20-26,29-31H,3,7-8,10-15H2,1-2,4-6H3/t18-,20+,21+,22+,23+,24-,25+,26-,27+,28+/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1[C@H](C[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients