(1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,3S)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
PubChem CID: 155545705
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| Compound Synonyms | CHEMBL4529683 |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,3S)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C28H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SGXJKVRMEZABFC-JWGKNYEHSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.039 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.406 |
| Compound Name | (1S,2S,4S,5R,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-hydroxy-1-[(2R,3S)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.419651000000002 |
| Inchi | InChI=1S/C28H38O7/c1-13-14(2)24(31)35-22(20(13)30)27(5,32)17-9-8-15-19-16(10-12-25(15,17)3)26(4)18(29)7-6-11-28(26,33)23-21(19)34-23/h6-7,15-17,19-23,30,32-33H,8-12H2,1-5H3/t15-,16-,17-,19-,20-,21-,22+,23-,25-,26-,27+,28-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H]([C@H]1O)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Source_db:cmaup_ingredients