(6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one
PubChem CID: 46849018
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| Compound Synonyms | CHEMBL1165495 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C30H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOWYNWQUMLPHSD-PCGSKIRXSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -4.315 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.464 |
| Compound Name | (6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,14S,15R,16R,17S)-6,14,17-trihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one |
| 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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0065012000000015 |
| Inchi | InChI=1S/C30H50O4/c1-17(2)19(31)9-8-18(3)25-20(32)14-27(6)22-11-10-21-26(4,5)23(33)12-13-29(21)16-30(22,29)15-24(34)28(25,27)7/h17-18,20-25,32-34H,8-16H2,1-7H3/t18-,20+,21+,22+,23+,24+,25+,27+,28-,29-,30+/m1/s1 |
| Smiles | C[C@H](CCC(=O)C(C)C)[C@H]1[C@H](C[C@@]2([C@@]1([C@H](C[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients