[(3R,5S,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-16-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 162880177
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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 | 650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3R,5S,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-16-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C23H34O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXSGXUXGUNZCPE-NXVNVTKWSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -3.129 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.592 |
| Compound Name | [(3R,5S,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-16-oxo-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.313936400000001 |
| Inchi | InChI=1S/C23H34O3/c1-5-18-21(25)13-20-17-7-6-15-12-16(26-14(2)24)8-10-22(15,3)19(17)9-11-23(18,20)4/h5,15-17,19-20H,6-13H2,1-4H3/b18-5-/t15-,16+,17+,19-,20-,22-,23+/m0/s1 |
| Smiles | C/C=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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 - 4. Outgoing r'ship
FOUND_INto/from Tricalysia Okelensis (Plant) Rel Props:Source_db:cmaup_ingredients