[(1R,2R,6S,7S,10S,11R,13S,14R,15R)-13-acetyloxy-1,7-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate
PubChem CID: 21629608
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| Compound Synonyms | CHEMBL502699 |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,6S,7S,10S,11R,13S,14R,15R)-13-acetyloxy-1,7-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C30H37NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUWDQBAYWDKQOB-QFYYYBSTSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -4.235 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.911 |
| Compound Name | [(1R,2R,6S,7S,10S,11R,13S,14R,15R)-13-acetyloxy-1,7-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 539.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 539.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 539.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.538521153846156 |
| Inchi | InChI=1S/C30H37NO8/c1-14-11-19-22(23(14)34)24(35)17(13-32)12-20-25-28(4,5)30(25,39-16(3)33)26(15(2)29(19,20)37)38-27(36)18-9-7-8-10-21(18)31-6/h7-12,15,19-20,22,24-26,31-32,35,37H,13H2,1-6H3/t15-,19-,20+,22-,24-,25-,26-,29+,30-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@@H]4[C@@H](C(=C3)CO)O)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5NC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients