(2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-phenylpropanoic acid
PubChem CID: 24862638
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| Compound Synonyms | CHEMBL465700 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-phenylpropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C24H29NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UPFWZEIMZFQXJN-QXOHZNJTSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.241 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.976 |
| Compound Name | (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-phenylpropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 427.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 427.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 427.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8282072064516142 |
| Inchi | InChI=1S/C24H29NO6/c1-12-8-19(27)21-16(11-25-17(23(28)29)9-14-6-4-3-5-7-14)24(30)31-22(21)20-13(2)18(26)10-15(12)20/h3-7,15-22,25-27H,1-2,8-11H2,(H,28,29)/t15-,16-,17-,18-,19-,20-,21+,22+/m0/s1 |
| Smiles | C=C1C[C@@H]([C@H]2[C@@H](C(=O)O[C@@H]2[C@@H]3[C@H]1C[C@@H](C3=C)O)CN[C@@H](CC4=CC=CC=C4)C(=O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all