CID 5311038
PubChem CID: 5311038
Connections displayed (default: 10).
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| Compound Synonyms | 5697-56-3, Olean-12-en-29-oic acid, 3-(3-carboxy-1-oxopropoxy)-11-oxo-,(3b,20b)-, SCHEMBL23798796, AKOS027470120, CID 5311038 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,4aS,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C34H50O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBZHEBDUNPOCJG-ILYNEHRHSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -4.625 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.344 |
| Compound Name | CID 5311038 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.356 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 570.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.447755400000003 |
| Inchi | InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27?,30+,31-,32-,33+,34+/m0/s1 |
| Smiles | C[C@]12CC[C@](C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients