3beta-[(alpha-L-arabinopyranosyl)oxy]-20beta-hydroxyursan-28-oic acid delta-lactone
PubChem CID: 70697954
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| Compound Synonyms | 3beta-[(alpha-L-arabinopyranosyl)oxy]-20beta-hydroxyursan-28-oic acid delta-lactone, CHEBI:67910, Q27136383, (3beta)-28-oxo-20,28-epoxyurs-12-en-3-yl alpha-L-arabinopyranoside |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,4S,5R,8R,10S,13R,14R,18S,19R,20S)-4,5,9,9,13,19,20-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-16-en-22-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Is Pains | False |
| Molecular Formula | C35H54O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSXCGBWUPLORSN-QJURAASRSA-N |
| Fcsp3 | 0.9142857142857144 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 3beta-[(alpha-L-arabinopyranosyl)oxy]-20beta-hydroxyursan-28-oic acid delta-lactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.387 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 586.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 586.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.615922000000003 |
| Inchi | InChI=1S/C35H54O7/c1-19-25-20-8-9-23-31(4)12-11-24(41-28-27(38)26(37)21(36)18-40-28)30(2,3)22(31)10-13-33(23,6)32(20,5)14-16-35(25)17-15-34(19,7)42-29(35)39/h8,19,21-28,36-38H,9-18H2,1-7H3/t19-,21+,22+,23-,24+,25+,26+,27-,28+,31+,32-,33-,34+,35-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@@]26CC[C@@]1(OC6=O)C)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients