[(3S,8R,9S,10R,13R,14S,16R,17R)-10,13,14-trimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID: 163050379
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(3S,8R,9S,10R,13R,14S,16R,17R)-10,13,14-trimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C36H57NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WULIGXWZNOMTMM-CRFHTUBVSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -4.578 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.021 |
| Compound Name | [(3S,8R,9S,10R,13R,14S,16R,17R)-10,13,14-trimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 | 631.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 631.408 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 631.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.758776200000003 |
| Inchi | InChI=1S/C36H57NO8/c1-19-7-10-26(37-17-19)20(2)29-27(43-21(3)39)16-36(6)25-9-8-22-15-23(11-13-34(22,4)24(25)12-14-35(29,36)5)44-33-32(42)31(41)30(40)28(18-38)45-33/h8,19-20,23-25,27-33,38,40-42H,7,9-18H2,1-6H3/t19-,20+,23-,24-,25+,27+,28+,29-,30+,31-,32+,33+,34-,35+,36-/m0/s1 |
| Smiles | C[C@H]1CCC(=NC1)[C@@H](C)[C@H]2[C@@H](C[C@@]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)C)OC(=O)C |
| 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