(3S,4aR,5R,6S)-6-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
PubChem CID: 53466986
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| Compound Synonyms | CHEBI:69892, CHEMBL1813466, Q27138236, (3S,4aR,5R,6S)-6-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,4aR,5R,6S)-6-hydroxy-4a,5-dimethyl-3-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Is Pains | False |
| Molecular Formula | C21H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZALOOWTGZEYLC-SCVIUQFGSA-N |
| Fcsp3 | 0.7619047619047619 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (3S,4aR,5R,6S)-6-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.21 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 412.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.328669800000001 |
| Inchi | InChI=1S/C21H32O8/c1-10(9-28-20-19(27)18(26)17(25)16(8-22)29-20)13-7-21(3)11(2)14(23)5-4-12(21)6-15(13)24/h6,9,11,13-14,16-20,22-23,25-27H,4-5,7-8H2,1-3H3/b10-9+/t11-,13-,14-,16+,17+,18-,19+,20+,21+/m0/s1 |
| Smiles | C[C@H]1[C@H](CCC2=CC(=O)[C@@H](C[C@]12C)/C(=C/O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pittocaulon Velatum (Plant) Rel Props:Source_db:cmaup_ingredients