20-Epi-isoiguesterinol
PubChem CID: 21575471
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| Compound Synonyms | 20-epi-isoiguesterinol, CHEBI:66095, (6bS,8aR,11S,12aR,12bS,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6b,8a,12b,14a-pentamethyl-7,8,8a,9,10,11,12,12a,12b,13,14,14a-dodecahydropicen-2(6bH)-one, CHEMBL495863, DTXSID201115258, 848155-53-3, Q27134610, (6aS,6bS,8aR,11S,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,14a-pentamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one, (9I(2),13I+/-,14I(2),20I(2))-3,29-Dihydroxy-9,13-dimethyl-24,25,26,30-tetranoroleana-1(10),3,5,7-tetraen-2-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 980.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (6aS,6bS,8aR,11S,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,14a-pentamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C28H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRKSDDREVOXSJD-TXARQUJHSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -4.473 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.991 |
| Compound Name | 20-Epi-isoiguesterinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 422.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9347758000000015 |
| Inchi | InChI=1S/C28H38O3/c1-17-19-6-7-22-26(3,20(19)15-21(30)24(17)31)11-13-28(5)23-14-18(16-29)8-9-25(23,2)10-12-27(22,28)4/h6-7,15,18,23,29,31H,8-14,16H2,1-5H3/t18-,23+,25+,26-,27+,28-/m0/s1 |
| Smiles | CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@H](CC5)CO)C)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salacia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all