Rel-2alpha,3alpha,23-trihydroxy-19-oxo-18,19-seco-urs-11,13(18)-dien-28-oic acid
PubChem CID: 70698049
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| Compound Synonyms | rel-2alpha,3alpha,23-trihydroxy-19-oxo-18,19-seco-urs-11,13(18)-dien-28-oic acid, CHEBI:67909, Q27136382, rel-(2S,4aS,4bR,6aR,7R,8S,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b-tetradecahydrochrysene-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,4aS,4bR,6aR,7R,8S,9R,10aS,10bR)-8,9-dihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3R)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GASVCOQAHAIPDZ-GUFPWPFYSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Rel-2alpha,3alpha,23-trihydroxy-19-oxo-18,19-seco-urs-11,13(18)-dien-28-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.329 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.471290400000002 |
| Inchi | InChI=1S/C30H46O6/c1-18(19(2)32)9-12-30(25(35)36)14-13-28(5)20(15-30)7-8-23-26(3)16-21(33)24(34)27(4,17-31)22(26)10-11-29(23,28)6/h7-8,15,18,21-24,31,33-34H,9-14,16-17H2,1-6H3,(H,35,36)/t18-,21-,22-,23-,24-,26+,27+,28-,29-,30+/m1/s1 |
| Smiles | C[C@H](CC[C@@]1(CC[C@@]2(C(=C1)C=C[C@H]3[C@]2(CC[C@@H]4[C@@]3(C[C@H]([C@H]([C@@]4(C)CO)O)O)C)C)C)C(=O)O)C(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients