(1R,3aR,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bS)-6-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
PubChem CID: 76317490
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| Compound Synonyms | CHEMBL3109390 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,3aR,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bS)-6-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.0 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCKDIVVCHMEVBB-WWWBCOLUSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.631 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.86 |
| Compound Name | (1R,3aR,5aR,5bR,6S,7aR,11aR,11bR,13aR,13bS)-6-hydroxy-1-(3-hydroxyprop-1-en-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.924408200000002 |
| Inchi | InChI=1S/C30H48O3/c1-18(17-31)19-10-12-27(4)14-15-29(6)20(25(19)27)8-9-21-28(5)13-11-23(32)26(2,3)22(28)16-24(33)30(21,29)7/h19-22,24-25,31,33H,1,8-17H2,2-7H3/t19-,20+,21+,22-,24-,25+,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5C[C@@H]([C@]4([C@@]3(CC2)C)C)O)(C)C)C)C(=C)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Carnosus (Plant) Rel Props:Source_db:cmaup_ingredients