(3S,8R,9S,10R,12S,13R,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
PubChem CID: 163038521
Connections displayed (default: 10).
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| Topological Polar Surface Area | 73.1 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,8R,9S,10R,12S,13R,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C27H43NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BWSCLSWTOMDYAV-QHTVXLFVSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -4.559 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.08 |
| Compound Name | (3S,8R,9S,10R,12S,13R,14R,16R,17S)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 429.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 429.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.381499000000002 |
| Inchi | InChI=1S/C27H43NO3/c1-15-5-8-22(28-14-15)16(2)25-23(30)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(31)27(21,25)4/h6,15-16,18-21,23-25,29-31H,5,7-14H2,1-4H3/t15-,16+,18-,19+,20-,21+,23+,24-,25+,26-,27-/m0/s1 |
| Smiles | C[C@H]1CCC(=NC1)[C@@H](C)[C@@H]2[C@@H](C[C@H]3[C@]2([C@H](C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Quaesita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leptactina Senegambica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients