[(8R,9S,10R,13S,14S,16S,17Z)-17-ethylidene-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID: 101929524
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(8R,9S,10R,13S,14S,16S,17Z)-17-ethylidene-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C23H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KQTRIZLQZKQLOA-PQIHHQOUSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -4.349 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.749 |
| Compound Name | [(8R,9S,10R,13S,14S,16S,17Z)-17-ethylidene-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 356.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.526537200000001 |
| Inchi | InChI=1S/C23H32O3/c1-5-18-21(26-14(2)24)13-20-17-7-6-15-12-16(25)8-10-22(15,3)19(17)9-11-23(18,20)4/h5,12,17,19-21H,6-11,13H2,1-4H3/b18-5+/t17-,19+,20+,21+,22+,23-/m1/s1 |
| Smiles | C/C=C/1\[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedera Rhombea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tricalysia Okelensis (Plant) Rel Props:Source_db:cmaup_ingredients