Isoiguesterin
PubChem CID: 11373102
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| Compound Synonyms | Isoiguesterin, CHEBI:66094, (6bS,8aR,12bS,14aR)-3-hydroxy-4,6b,8a,12b,14a-pentamethyl-11-methylidene-7,8,8a,9,10,11,12,12a,12b,13,14,14a-dodecahydropicen-2(6bH)-one, (6aS,6bS,8aR,14aR)-3-hydroxy-4,6a,6b,8a,14a-pentamethyl-11-methylidene-7,8,9,10,12,12a,13,14-octahydropicen-2-one, 79726-65-1, Q27134609, (6aS,6bS,8aR,12aR,14aR)-3-hydroxy-4,6a,6b,8a,14a-pentamethyl-11-methylidene-7,8,9,10,12,12a,13,14-octahydropicen-2-one, (9 beta,13 alpha,14 beta)-3-Hydroxy-9,13-dimethyl-24,25,26,30-tetranoroleana-1(10),3,5,7,20(29)-pentaen-2-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6aS,6bS,8aR,14aR)-3-hydroxy-4,6a,6b,8a,14a-pentamethyl-11-methylidene-7,8,9,10,12,12a,13,14-octahydropicen-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Is Pains | False |
| Molecular Formula | C28H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RUVGAOXZLPFVKY-VAPXRUTMSA-N |
| Fcsp3 | 0.6071428571428571 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Isoiguesterin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.272 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 404.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 404.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.330082800000001 |
| Inchi | InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-8,16,23,30H,1,9-15H2,2-6H3/t23?,25-,26+,27-,28+/m1/s1 |
| Smiles | CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4CC(=C)CC5)C)C)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salacia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients