(5R,8R,9R,10R,13R,14R,17R)-17-[7-hydroxy-6-(hydroxymethyl)hepta-1,5-dien-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 156022072
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| Compound Synonyms | CHEMBL4649447 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5R,8R,9R,10R,13R,14R,17R)-17-[7-hydroxy-6-(hydroxymethyl)hepta-1,5-dien-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFBFWAPHENYUBN-KFSXYIFSSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.244 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.122 |
| Compound Name | (5R,8R,9R,10R,13R,14R,17R)-17-[7-hydroxy-6-(hydroxymethyl)hepta-1,5-dien-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.780108200000002 |
| Inchi | InChI=1S/C30H48O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-29(5)23(22)10-11-25-28(4)15-14-26(33)27(2,3)24(28)13-17-30(25,29)6/h9,22-25,31-32H,1,7-8,10-19H2,2-6H3/t22-,23+,24-,25+,28-,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C(=C)CCC=C(CO)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients