(1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-one
PubChem CID: 71448947
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| Compound Synonyms | 38908-87-1, (1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-one, AKOS040740760, DA-48636, C17841 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 943.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVFYDIBVHPZYML-PIHBKODKSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -3.983 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.278 |
| Compound Name | (1S,4R,5R,6R,8R,10R,12S,13R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-18-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9572958000000025 |
| Inchi | InChI=1S/C30H48O5/c1-16-14-17(23(32)26(4,5)34)35-22-21(16)27(6)12-13-30-15-29(30)11-10-20(31)25(2,3)18(29)8-9-19(30)28(27,7)24(22)33/h16-23,31-32,34H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21+,22-,23-,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2=O)C)(C)C)O)C)[C@H](C(C)(C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all