(1R,2S,4S,5R,7R,8S,9S,10S,11R)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-4,7,9,10-tetrol
PubChem CID: 21577380
Connections displayed (default: 10).
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| Topological Polar Surface Area | 90.2 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,4S,5R,7R,8S,9S,10S,11R)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-4,7,9,10-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBCOUNJINMQRJC-VXQRCUHJSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.726 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.115 |
| Compound Name | (1R,2S,4S,5R,7R,8S,9S,10S,11R)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-4,7,9,10-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4979210000000003 |
| Inchi | InChI=1S/C20H30O5/c1-10-11-8-19(15(10)22)13(7-12(11)21)18-6-4-5-17(2,3)14(18)16(23)20(19,24)25-9-18/h11-16,21-24H,1,4-9H2,2-3H3/t11-,12+,13+,14-,15-,16+,18-,19+,20-/m1/s1 |
| Smiles | CC1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2C[C@@H]([C@H](C4)C(=C)[C@H]5O)O)(OC3)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Oresbia (Plant) Rel Props:Source_db:cmaup_ingredients