Cbkcrwffmtxfby-hgsakkhusa-
PubChem CID: 10575796
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| Compound Synonyms | CHEMBL517528, CBKCRWFFMTXFBY-HGSAKKHUSA-, InChI=1/C30H48O3/c1-17(2)18(3)9-10-19(4)21-11-14-29(7)27-24(32)15-22-20(5)23(31)12-13-28(22,6)26(27)25(33)16-30(21,29)8/h17,19-24,31-32H,3,9-16H2,1-2,4-8H3/t19-,20+,21-,22+,23+,24-,28+,29+,30-/m1/s1 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,4S,5S,7R,10S,13R,14R,17R)-3,7-dihydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBKCRWFFMTXFBY-HGSAKKHUSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.528 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.597 |
| Compound Name | Cbkcrwffmtxfby-hgsakkhusa- |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.6445082000000015 |
| Inchi | InChI=1S/C30H48O3/c1-17(2)18(3)9-10-19(4)21-11-14-29(7)27-24(32)15-22-20(5)23(31)12-13-28(22,6)26(27)25(33)16-30(21,29)8/h17,19-24,31-32H,3,9-16H2,1-2,4-8H3/t19-,20+,21-,22+,23+,24-,28+,29+,30-/m1/s1 |
| Smiles | C[C@@H]1[C@H](CC[C@]2([C@H]1C[C@H](C3=C2C(=O)C[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Chamaesyce (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all