(1S,3S,4R,5S,6R,8S,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,5,6-triol
PubChem CID: 24770735
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL254751 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,3S,4R,5S,6R,8S,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,5,6-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C30H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AAUDVCPRPMQVGQ-NLTJIPSISA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.304 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.38 |
| Compound Name | (1S,3S,4R,5S,6R,8S,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-4,5,6-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.185901200000001 |
| Inchi | InChI=1S/C30H50O4/c1-18(9-8-13-25(2,3)34)19-12-14-28(7)21-11-10-20-26(4,5)23(32)22(31)24(33)30(20)17-29(21,30)16-15-27(19,28)6/h8,13,18-24,31-34H,9-12,14-17H2,1-7H3/b13-8+/t18-,19-,20+,21+,22+,23+,24+,27-,28+,29+,30-/m1/s1 |
| Smiles | C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H]([C@H]([C@@H](C5(C)C)O)O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients