(1R,4S,9S,11S,12R,14S,15S,16R)-12-hydroxy-5,5,17-trimethyl-15-(2-methylprop-1-enyl)-14-propan-2-yl-21-oxahexacyclo[12.5.1.19,12.01,11.04,9.011,16]henicos-17-ene-13,20-dione
PubChem CID: 155528963
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| Compound Synonyms | CHEMBL4462018 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,4S,9S,11S,12R,14S,15S,16R)-12-hydroxy-5,5,17-trimethyl-15-(2-methylprop-1-enyl)-14-propan-2-yl-21-oxahexacyclo[12.5.1.19,12.01,11.04,9.011,16]henicos-17-ene-13,20-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C30H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKTXGNMUYJAARM-YOSRNPIISA-N |
| Fcsp3 | 0.8 |
| Logs | -5.222 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.875 |
| Compound Name | (1R,4S,9S,11S,12R,14S,15S,16R)-12-hydroxy-5,5,17-trimethyl-15-(2-methylprop-1-enyl)-14-propan-2-yl-21-oxahexacyclo[12.5.1.19,12.01,11.04,9.011,16]henicos-17-ene-13,20-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 466.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9844044000000025 |
| Inchi | InChI=1S/C30H42O4/c1-17(2)15-20-22-19(5)9-13-26-14-10-21-25(6,7)11-8-12-27(21)16-28(22,26)30(33,34-27)24(32)29(20,18(3)4)23(26)31/h9,15,18,20-22,33H,8,10-14,16H2,1-7H3/t20-,21-,22-,26+,27-,28-,29-,30-/m0/s1 |
| Smiles | CC1=CC[C@]23CC[C@@H]4[C@]5(CCCC4(C)C)C[C@]26[C@@H]1[C@@H]([C@@](C3=O)(C(=O)[C@@]6(O5)O)C(C)C)C=C(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Hydrangea (Plant) Rel Props:Source_db:cmaup_ingredients