3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
PubChem CID: 101458354
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| Compound Synonyms | CHEMBL3331552 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.4 |
| Molecular Formula | C30H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVXBCVIBEGXZAC-BRTONVJESA-N |
| Fcsp3 | 0.9 |
| Logs | -3.766 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.24 |
| Compound Name | 3-[(1S,4R,5R,8S,9S,12S,13R)-5-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.826101200000001 |
| Inchi | InChI=1S/C30H50O4/c1-19(2)21-9-10-23-28(7)14-12-22(20(3)8-11-24(31)26(4,5)34)27(28,6)16-17-30(23)18-29(21,30)15-13-25(32)33/h20-24,31,34H,1,8-18H2,2-7H3,(H,32,33)/t20-,21+,22-,23+,24+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lithocarpus Polystachyus (Plant) Rel Props:Source_db:cmaup_ingredients