[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] dodecanoate
PubChem CID: 44566686
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| Compound Synonyms | CHEMBL451759 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] dodecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 13.7 |
| Molecular Formula | C42H72O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIRNPJCAAKNGGH-JNUUMGRKSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -7.295 |
| Rotatable Bond Count | 16.0 |
| Logd | 6.476 |
| Compound Name | [(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] dodecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.548 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.548 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 625.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -11.283916999999999 |
| Inchi | InChI=1S/C42H72O3/c1-9-10-11-12-13-14-15-16-17-20-36(43)45-35-24-27-41-30-42(41)29-28-39(7)32(31(2)19-18-25-37(3,4)44)23-26-40(39,8)34(42)22-21-33(41)38(35,5)6/h18,25,31-35,44H,9-17,19-24,26-30H2,1-8H3/b25-18+/t31-,32-,33+,34+,35+,39-,40+,41-,42+/m1/s1 |
| Smiles | CCCCCCCCCCCC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@@]5([C@H](CC[C@]5([C@@H]4CC[C@H]3C1(C)C)C)[C@H](C)C/C=C/C(C)(C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapium Haematospermum (Plant) Rel Props:Source_db:cmaup_ingredients