Rhapontisterone
PubChem CID: 132067
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| Compound Synonyms | 2,3,11,14,20,22,25-Heptahydroxycholest-7-en-6-one, 137476-71-2, Cholest-7-en-6-one, 2,3,11,14,20,22,24-heptahydroxy-, (2beta,3beta,5beta,11alpha,22R,24S)-, (2S,3R,5R,9R,10R,11R,13R,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one, DTXCID001389516 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,5R,9R,10R,11R,13R,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Is Pains | False |
| Molecular Formula | C27H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJHYXCVCRWJEMV-OWTCXKDTSA-N |
| Fcsp3 | 0.8888888888888888 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Rhapontisterone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.304 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 496.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 496.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.412774200000001 |
| Inchi | InChI=1S/C27H44O8/c1-13(2)16(28)10-22(33)26(5,34)21-6-7-27(35)15-9-17(29)14-8-18(30)19(31)11-24(14,3)23(15)20(32)12-25(21,27)4/h9,13-14,16,18-23,28,30-35H,6-8,10-12H2,1-5H3/t14-,16-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27?/m0/s1 |
| Smiles | CC(C)[C@H](C[C@H]([C@@](C)([C@H]1CCC2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhaponticum Uniflorum (Plant) Rel Props:Source_db:cmaup_ingredients