Seco-Coccinic Acid E
PubChem CID: 24896697
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| Compound Synonyms | SECO-COCCINIC ACID E, 3-((3R,3aR,5aS,6S,7S,9bR)-3-((2R,5R)-5-hydroxy-6-methylhept-6-en-2-yl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta(a)naphthalen-6-yl)propanoic acid, 3-[(3R,3aR,5aS,6S,7S,9bR)-3-[(2R,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid, CHEMBL486082 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(3R,3aR,5aS,6S,7S,9bR)-3-[(2R,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 8.1 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMCRUDHUTIZNBA-XDZMNQSHSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -5.449 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.883 |
| Compound Name | Seco-Coccinic Acid E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.180608200000001 |
| Inchi | InChI=1S/C30H48O3/c1-19(2)22-10-11-25-24(28(22,6)16-15-27(32)33)14-18-29(7)23(13-17-30(25,29)8)21(5)9-12-26(31)20(3)4/h11,21-24,26,31H,1,3,9-10,12-18H2,2,4-8H3,(H,32,33)/t21-,22+,23-,24-,26-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CC[C@H](C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@H]3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all