[(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 162987209
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Molecular Formula | C29H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBQGEVWZIBSVFW-LAEWEXQZSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -6.749 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.287 |
| Compound Name | [(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.545247000000002 |
| Inchi | InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8,10,20,23-27H,7,9,11-18H2,1-6H3/t20-,23-,24-,25-,26-,27+,28-,29-/m0/s1 |
| Smiles | C[C@@H](CCC=C(C)C)[C@@H]1CC[C@@H]2[C@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients