(1S,2S,5R,10S,13S,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol
PubChem CID: 5321059
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | IUXCCCANLLMMGX-JRTGJTRPSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | (1S,2S,5R,10S,13S,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,5R,10S,13S,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-2,10-diol |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.722508200000001 |
| Inchi | InChI=1S/C30H48O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h9,13,19-23,31-32H,8,10-12,14-18H2,1-7H3/t19?,20?,21-,22+,23+,26+,27-,28?,29-,30?/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C(C1CC[C@@]3(C2C=CC45C3(C[C@@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O |
| Xlogp | 6.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H48O3 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients