(4S,5R,8S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
PubChem CID: 21574521
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4S,5R,8S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCEYOMXMDDYIQP-QFWYRGITSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -4.218 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.845 |
| Compound Name | (4S,5R,8S,13R,16S,19R,22R)-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3662900000000007 |
| Inchi | InChI=1S/C21H28O5/c1-20-8-7-14(22)9-13(20)4-5-15-16(20)6-3-12-10-24-21(2)18(12)17(11-25-21)26-19(15)23/h4,10,14-18,22H,3,5-9,11H2,1-2H3/t14-,15+,16-,17+,18+,20-,21-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CCC4=CO[C@@]5([C@H]4[C@@H](CO5)OC3=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vincetoxicum Atratum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vincetoxicum Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients