3-Oxotirucalla-7,24-Dien-21-Oic Acid
PubChem CID: 158100
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| Compound Synonyms | 3-oxotirucalla-7,24-dien-21-oic acid, 82464-35-5, (2S)-6-methyl-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid, Lanosta-7,24-dien-21-oic acid, 3-oxo-, (13alpha,14beta,17alpha,20S)-, CHEMBL481824, (2S)-6-methyl-2-((5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)hept-5-enoic acid, DTXSID101002701, HY-N1865, BDBM50478900, 3-Oxotirucalla-7,24-dien-21-Oate, AKOS032948889, FS-9246, 3-Oxolanosta-7,24-dien-21-oic acid, CS-0017734, (2S)-2-[(1S,3aS,5aR,9aR,9bR,11aS)-3a,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3H,5H,5aH,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 890.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | Q9YQ12 |
| Iupac Name | (2S)-6-methyl-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C30H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYHNHGARAGBCRY-ZYHXIRFQSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.252 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.106 |
| Compound Name | 3-Oxotirucalla-7,24-Dien-21-Oic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.022609000000002 |
| Inchi | InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24H,8,10,12-18H2,1-7H3,(H,32,33)/t20-,21-,22-,24-,28+,29-,30+/m0/s1 |
| Smiles | CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Alceifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Xanthoceras Sorbifolia (Plant) Rel Props:Source_db:npass_chem_all