(Z,6R)-6-[(3R,3aR,6S,7R,9aS,9bS)-6-(carboxymethyl)-7-(2-carboxypropan-2-yl)-3a,6,9b-trimethyl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
PubChem CID: 162980750
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 976.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (Z,6R)-6-[(3R,3aR,6S,7R,9aS,9bS)-6-(carboxymethyl)-7-(2-carboxypropan-2-yl)-3a,6,9b-trimethyl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSPINZVQZBUHTE-HZNUXTIASA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -3.402 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.631 |
| Compound Name | (Z,6R)-6-[(3R,3aR,6S,7R,9aS,9bS)-6-(carboxymethyl)-7-(2-carboxypropan-2-yl)-3a,6,9b-trimethyl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.627790400000001 |
| Inchi | InChI=1S/C30H46O6/c1-18(9-8-10-19(2)25(33)34)20-13-15-30(7)22-11-12-23(27(3,4)26(35)36)28(5,17-24(31)32)21(22)14-16-29(20,30)6/h10,14,18,20,22-23H,8-9,11-13,15-17H2,1-7H3,(H,31,32)(H,33,34)(H,35,36)/b19-10-/t18-,20-,22-,23+,28-,29-,30+/m1/s1 |
| Smiles | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@H]([C@]3(C)CC(=O)O)C(C)(C)C(=O)O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients