(2S)-2-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid
PubChem CID: 76313950
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| Compound Synonyms | CHEMBL3109384 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-2-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 9.3 |
| Molecular Formula | C32H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNJAMPWVGPBWJX-CEJIPEKBSA-N |
| Fcsp3 | 0.9375 |
| Logs | -4.842 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.546 |
| Compound Name | (2S)-2-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 500.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.508236800000002 |
| Inchi | InChI=1S/C32H52O4/c1-19(27(34)35)21-11-14-29(5)17-18-31(7)22(26(21)29)9-10-24-30(6)15-13-25(36-20(2)33)28(3,4)23(30)12-16-32(24,31)8/h19,21-26H,9-18H2,1-8H3,(H,34,35)/t19-,21-,22+,23-,24+,25+,26+,29+,30-,31+,32+/m0/s1 |
| Smiles | C[C@@H]([C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Carnosus (Plant) Rel Props:Source_db:cmaup_ingredients