[(3S,8R,9S,10R,13R,14S,15S,16S,17R)-3,15-dihydroxy-10,13,14-trimethyl-17-[(1S)-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID: 163001576
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| Topological Polar Surface Area | 79.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3S,8R,9S,10R,13R,14S,15S,16S,17R)-3,15-dihydroxy-10,13,14-trimethyl-17-[(1S)-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C30H47NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YJJBUEGIDIRJAO-FVKOFBSCSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.892 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.317 |
| Compound Name | [(3S,8R,9S,10R,13R,14S,15S,16S,17R)-3,15-dihydroxy-10,13,14-trimethyl-17-[(1S)-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 485.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 485.351 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 485.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4412958000000025 |
| Inchi | InChI=1S/C30H47NO4/c1-17-7-10-24(31-16-17)18(2)25-26(35-19(3)32)27(34)30(6)23-9-8-20-15-21(33)11-13-28(20,4)22(23)12-14-29(25,30)5/h8,17-18,21-23,25-27,33-34H,7,9-16H2,1-6H3/t17-,18-,21+,22+,23-,25+,26+,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@H]1CCC(=NC1)[C@@H](C)[C@H]2[C@@H]([C@H]([C@@]3([C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)C)O)OC(=O)C |
| Nring | 5.0 |
| 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