(3S)-6-[(1S)-1-[(3S,8S,9S,10R,13S,14S,16R,17R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one
PubChem CID: 162925028
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S)-6-[(1S)-1-[(3S,8S,9S,10R,13S,14S,16R,17R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C27H41NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CZIGDFFBQAPUHP-UVCVZYEFSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -2.857 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.215 |
| Compound Name | (3S)-6-[(1S)-1-[(3S,8S,9S,10R,13S,14S,16R,17R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyl-3,5-dihydro-2H-pyridin-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 427.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 427.309 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 427.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.816299800000001 |
| Inchi | InChI=1S/C27H41NO3/c1-15-14-28-22(13-23(15)30)16(2)25-24(31)12-21-19-6-5-17-11-18(29)7-9-26(17,3)20(19)8-10-27(21,25)4/h5,15-16,18-21,24-25,29,31H,6-14H2,1-4H3/t15-,16+,18-,19+,20-,21-,24+,25-,26-,27-/m0/s1 |
| Smiles | C[C@H]1CN=C(CC1=O)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients