Atroviolacegenin
PubChem CID: 11605097
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| Compound Synonyms | atroviolacegenin, (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol, (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5'-(hydroxymethyl)-7,9,13-trimethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-15,16,19-triol, CHEMBL522863, 878293-89-1 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C27H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLPWWTIBBVLQOC-UAANVFKFSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Atroviolacegenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.314 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 464.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.513286600000002 |
| Inchi | InChI=1S/C27H44O6/c1-14-24-23(33-27(14)7-4-15(12-28)13-32-27)10-18-16-8-20(29)19-9-21(30)22(31)11-26(19,3)17(16)5-6-25(18,24)2/h14-24,28-31H,4-13H2,1-3H3/t14-,15-,16+,17-,18-,19+,20+,21+,22+,23-,24-,25-,26+,27+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H](C5)O)O)C)O)C)O[C@]16CC[C@H](CO6)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Salicina (Plant) Rel Props:Source_db:cmaup_ingredients