[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2R,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate
PubChem CID: 162851407
Connections displayed (default: 10).
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| Topological Polar Surface Area | 117.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2R,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C39H59NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YERUMUXLLQMXCB-QGUQOELMSA-N |
| Fcsp3 | 0.8205128205128205 |
| Logs | -4.742 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.112 |
| Compound Name | [(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2R,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 2-(methylamino)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 653.429 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 653.429 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 653.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.210854285106386 |
| Inchi | InChI=1S/C39H59NO7/c1-34(2)28-20-29(41)37(6)27(36(28,5)16-15-30(34)47-32(43)22-11-9-10-12-25(22)40-7)14-17-38-21-39(37,38)18-13-24(38)23-19-26(46-33(23)45-8)31(42)35(3,4)44/h9-12,23-24,26-31,33,40-42,44H,13-21H2,1-8H3/t23-,24+,26-,27-,28+,29-,30+,31+,33-,36-,37+,38-,39-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1C[C@H]([C@@]3([C@@H]2CC[C@@]45[C@@]3(C4)CC[C@H]5[C@H]6C[C@@H](O[C@H]6OC)[C@@H](C(C)(C)O)O)C)O)(C)C)OC(=O)C7=CC=CC=C7NC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thesium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients