(2S,4aS,4'bS,10aS,10'bS,12'S)-6,9',12'-trihydroxy-4a,10'b-dimethyl-1-methylidene-7,8'-di(propan-2-yl)spiro[10,10a-dihydro-4H-phenanthrene-2,3'-2,4,4b,5,11,12-hexahydro-1H-chrysene]-3,6',9-trione
PubChem CID: 145949671
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| Compound Synonyms | CHEMBL4172383 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,4aS,4'bS,10aS,10'bS,12'S)-6,9',12'-trihydroxy-4a,10'b-dimethyl-1-methylidene-7,8'-di(propan-2-yl)spiro[10,10a-dihydro-4H-phenanthrene-2,3'-2,4,4b,5,11,12-hexahydro-1H-chrysene]-3,6',9-trione |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C40H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHWSAUNMKLJZAU-YNFXQTGNSA-N |
| Fcsp3 | 0.525 |
| Logs | -5.387 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.388 |
| Compound Name | (2S,4aS,4'bS,10aS,10'bS,12'S)-6,9',12'-trihydroxy-4a,10'b-dimethyl-1-methylidene-7,8'-di(propan-2-yl)spiro[10,10a-dihydro-4H-phenanthrene-2,3'-2,4,4b,5,11,12-hexahydro-1H-chrysene]-3,6',9-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 622.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9565158782608725 |
| Inchi | InChI=1S/C40H46O6/c1-19(2)23-10-25-29(13-32(23)41)38(6)17-36(45)22-8-9-40(16-27(22)31(38)15-35(25)44)21(5)28-12-34(43)26-11-24(20(3)4)33(42)14-30(26)39(28,7)18-37(40)46/h10-11,13-14,19-20,28,31,36,41-42,45H,5,8-9,12,15-18H2,1-4,6-7H3/t28-,31-,36-,38+,39-,40-/m0/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CC(=O)[C@@]4(C3=C)CCC5=C(C4)[C@@H]6CC(=O)C7=CC(=C(C=C7[C@]6(C[C@@H]5O)C)O)C(C)C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Selaginella Moellendorffii (Plant) Rel Props:Source_db:cmaup_ingredients