[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate
PubChem CID: 5320138
Connections displayed (default: 10).
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| Topological Polar Surface Area | 117.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 904.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C27H35NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OQFVSKGDZKMZEH-QUMGVHPFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.665 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.925 |
| Compound Name | [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 469.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 469.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 469.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6007718352941187 |
| Inchi | InChI=1S/C27H35NO6/c1-16(29)20-8-11-27(33)25(20,3)22(34-23(31)17-5-4-12-28-15-17)14-21-24(2)9-7-19(30)13-18(24)6-10-26(21,27)32/h4-6,12,15,19-22,30,32-33H,7-11,13-14H2,1-3H3/t19-,20+,21?,22+,24-,25-,26-,27+/m0/s1 |
| Smiles | CC(=O)[C@H]1CC[C@]2([C@@]1([C@@H](CC3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CN=CC=C5)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients