[(1S)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
PubChem CID: 91597955
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C23H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JIYCHSGWJICLGK-XVAGRUKYSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -3.712 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.797 |
| Compound Name | [(1S)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3,16-dioxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.125031000000001 |
| Inchi | InChI=1S/C23H32O4/c1-13(27-14(2)24)21-20(26)12-19-17-6-5-15-11-16(25)7-9-22(15,3)18(17)8-10-23(19,21)4/h11,13,17-19,21H,5-10,12H2,1-4H3/t13-,17+,18-,19-,21-,22-,23-/m0/s1 |
| Smiles | C[C@@H]([C@H]1C(=O)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 | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abutilon Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angylocalyx Oligophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hedera Rhombea (Plant) Rel Props:Source_db:cmaup_ingredients