[(3S,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID: 163015830
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(3S,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C35H55NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVBLJFJOQGJVJC-DYVGYVMXSA-N |
| Fcsp3 | 0.8857142857142857 |
| Logs | -4.549 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.086 |
| Compound Name | [(3S,8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 617.393 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 617.393 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 617.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.426108800000003 |
| Inchi | InChI=1S/C35H55NO8/c1-18-6-9-26(36-16-18)19(2)29-27(42-20(3)38)15-25-23-8-7-21-14-22(10-12-34(21,4)24(23)11-13-35(25,29)5)43-33-32(41)31(40)30(39)28(17-37)44-33/h7,18-19,22-25,27-33,37,39-41H,6,8-17H2,1-5H3/t18-,19+,22-,23+,24-,25-,27+,28+,29-,30+,31-,32-,33-,34-,35-/m0/s1 |
| Smiles | C[C@H]1CCC(=NC1)[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@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)OC(=O)C |
| Nring | 6.0 |
| 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