[(3S,5S,6R,8R,9R,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
PubChem CID: 162898175
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,5S,6R,8R,9R,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C29H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGXBJXQQHGNJEP-NWNSINFZSA-N |
| Fcsp3 | 0.9655172413793104 |
| Logs | -5.133 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.524 |
| Compound Name | [(3S,5S,6R,8R,9R,10R,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 462.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.644233000000002 |
| Inchi | InChI=1S/C29H50O4/c1-18(2)8-7-9-19(3)22-12-15-29(32)24-17-26(33-20(4)30)25-16-21(31)10-13-27(25,5)23(24)11-14-28(22,29)6/h18-19,21-26,31-32H,7-17H2,1-6H3/t19-,21+,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CC[C@]2([C@@]1(CC[C@@H]3[C@H]2C[C@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)OC(=O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Pruinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aegilops Geniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cycas Beddomei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Iodes Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Syzygium Samarangense (Plant) Rel Props:Source_db:cmaup_ingredients