ananosic acid C
PubChem CID: 44559522
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| Compound Synonyms | ANANOSIC ACID C, (2Z,6R)-2-Methyl-6-((1R,2R,7R,11R,14R,15S)-2,6,6,11-tetramethyl-16-methylidene-5-oxotetracyclo(8.7.0.0,.0,)heptadec-9-en-14-yl)hept-2-enoate, (2Z,6R)-2-Methyl-6-[(1R,2R,7R,11R,14R,15S)-2,6,6,11-tetramethyl-16-methylidene-5-oxotetracyclo[8.7.0.0,.0,]heptadec-9-en-14-yl]hept-2-enoate, CHEMBL469852 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 921.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (Z,6R)-2-methyl-6-[(5R,9R,10R,14R,17R)-4,4,10,14-tetramethyl-12-methylidene-3-oxo-1,2,5,6,9,11,13,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C30H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDDHMJIDSMQIEG-QVGLDXDQSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.171 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.059 |
| Compound Name | ananosic acid C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 452.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.493509800000002 |
| Inchi | InChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-30(7)22-11-12-24-28(4,5)25(31)14-16-29(24,6)23(22)17-20(3)26(21)30/h10-11,18,21,23-24,26H,3,8-9,12-17H2,1-2,4-7H3,(H,32,33)/b19-10-/t18-,21-,23+,24+,26?,29-,30+/m1/s1 |
| Smiles | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2(C1C(=C)C[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Ananosma (Plant) Rel Props:Source_db:cmaup_ingredients