(4aR,6aS,7aR,10aR,11aR,11bR,11cR)-1,2,3,4,4a,5,6,11a,11b,11c-Decahydro-8-(hydroxymethyl)-4,4,11c-trimethylbisoxireno[1,10a:3,4]phenanthro[3,2-b]furan-9(7aH)-one
PubChem CID: 6712607
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| Compound Synonyms | CHEBI:69828, 247037-88-3, (4aR,6aS,7aR,10aR,11aR,11bR,11cR)-1,2,3,4,4a,5,6,11a,11b,11c-Decahydro-8-(hydroxymethyl)-4,4,11c-trimethylbisoxireno[1,10a:3,4]phenanthro[3,2-b]furan-9(7aH)-one, (4aR,6aS,7aR,10aR,11aR,11bR,11cR)-1,2,3,4,4a,5,6,11a,11b,11c-Decahydro-8-(hydroxymethyl)-4,4,11c-trimethylbisoxireno(1,10a:3,4)phenanthro(3,2-b)furan-9(7aH)-one, NCI60_035897, CHEMBL1992827, CHEMBL2373855, DTXSID701099661, NSC700088, NSC-700088, Q27138169, (1S,3R,8R,10R,11R,12R,17R)-5-(hydroxymethyl)-12,16,16-trimethyl-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-6-one |
|---|---|
| Topological Polar Surface Area | 71.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,3R,8R,10R,11R,12R,17R)-5-(hydroxymethyl)-12,16,16-trimethyl-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ORPHDWFMIUUKJM-MCDHERAVSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.595 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.473 |
| Compound Name | (4aR,6aS,7aR,10aR,11aR,11bR,11cR)-1,2,3,4,4a,5,6,11a,11b,11c-Decahydro-8-(hydroxymethyl)-4,4,11c-trimethylbisoxireno[1,10a:3,4]phenanthro[3,2-b]furan-9(7aH)-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.465322600000001 |
| Inchi | InChI=1S/C20H26O5/c1-17(2)6-4-7-18(3)11(17)5-8-19-13(18)15-20(24-15)12(14(19)23-19)10(9-21)16(22)25-20/h11,13-15,21H,4-9H2,1-3H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1 |
| Smiles | C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2[C@@H]5[C@@]6(O5)C(=C(C(=O)O6)CO)[C@H]3O4)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients