3alpha,6alpha-Epoxy-4beta,5beta,27-trihydroxy-1-oxowitha-24-enolide
PubChem CID: 11038270
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| Compound Synonyms | CHEBI:69125, 3alpha,6alpha-epoxy-4beta,5beta,27-trihydroxy-1-oxowitha-24-enolide, (1S,3S,4S,7R,8S,11S,12R,15R,16S,17R)-16,17-dihydroxy-7-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadecan-13-one, (3alpha,4beta,5beta,6alpha,22R)-4,5,27-trihydroxy-3,6:22,26-diepoxyergost-24-ene-1,26-dione, (1S,3S,4S,7R,8S,11S,12R,15R,16S,17R)-16,17-dihydroxy-7-((1S)-1-((2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-8,12-dimethyl-18-oxapentacyclo(13.2.1.03,11.04,8.012,17)octadecan-13-one, CHEMBL1934586, Q27137465 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3S,4S,7R,8S,11S,12R,15R,16S,17R)-16,17-dihydroxy-7-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,12-dimethyl-18-oxapentacyclo[13.2.1.03,11.04,8.012,17]octadecan-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C28H40O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YXNFYOIERQXPKC-UXAIKDGVSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.349 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.156 |
| Compound Name | 3alpha,6alpha-Epoxy-4beta,5beta,27-trihydroxy-1-oxowitha-24-enolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 488.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.466950200000001 |
| Inchi | InChI=1S/C28H40O7/c1-13-9-20(35-25(32)16(13)12-29)14(2)17-5-6-18-15-10-23-28(33)24(31)21(34-23)11-22(30)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29,31,33H,5-12H2,1-4H3/t14-,15-,17+,18-,19-,20+,21+,23-,24-,26+,27-,28-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]5[C@]6([C@@]4(C(=O)C[C@H]([C@@H]6O)O5)C)O)C)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients