(Z)-6-[(1S,3R,6R,16R)-6-hydroxy-7,7,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
PubChem CID: 5318598
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 813.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-6-[(1S,3R,6R,16R)-6-hydroxy-7,7,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C29H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTTABXYTKOKPLZ-CBDJGDSWSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -4.556 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.637 |
| Compound Name | (Z)-6-[(1S,3R,6R,16R)-6-hydroxy-7,7,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.345040800000001 |
| Inchi | InChI=1S/C29H46O3/c1-18(7-6-8-19(2)25(31)32)20-9-10-21-22-11-12-23-26(3,4)24(30)13-14-29(23)17-28(22,29)16-15-27(20,21)5/h8,18,20-24,30H,6-7,9-17H2,1-5H3,(H,31,32)/b19-8-/t18?,20?,21?,22?,23?,24-,27-,28+,29-/m1/s1 |
| Smiles | CC(CC/C=C(/C)\C(=O)O)C1CCC2[C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@H](C5(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pyrrosia Lingua (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pyrrosia Sheareri (Plant) Rel Props:Source_db:cmaup_ingredients