[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-4,8,12,12,15-pentamethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate
PubChem CID: 10907317
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| Compound Synonyms | CHEMBL503125 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-4,8,12,12,15-pentamethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C30H37NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVVIYIWBNNSAIQ-UFOUZLIMSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -4.94 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.114 |
| Compound Name | [(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-4,8,12,12,15-pentamethyl-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 | 507.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 507.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 507.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.552587400000002 |
| Inchi | InChI=1S/C30H37NO6/c1-15-12-20-21(14-16(2)24(20)33)29(35)17(3)26(36-27(34)19-10-8-9-11-23(19)31-7)30(37-18(4)32)25(22(29)13-15)28(30,5)6/h8-11,13-14,17,20-22,25-26,31,35H,12H2,1-7H3/t17-,20-,21-,22+,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]4CC(=C3)C)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