(1R,2R,5S,8S,10R,11S,14R,15R,20R)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one
PubChem CID: 70698301
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| Compound Synonyms | 17,24-Epoxy-20alpha,25-dihydroxy-21-norbaccharan-3-one, CHEBI:70457, Q27138794 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,5S,8S,10R,11S,14R,15R,20R)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Is Pains | False |
| Molecular Formula | C29H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNNRTJSRGAXLIH-JGYUFZKTSA-N |
| Fcsp3 | 0.9655172413793104 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1R,2R,5S,8S,10R,11S,14R,15R,20R)-5-hydroxy-8-(2-hydroxypropan-2-yl)-1,2,15,19,19-pentamethyl-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosan-18-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.355 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 460.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 460.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.981933800000002 |
| Inchi | InChI=1S/C29H48O4/c1-24(2)19-10-14-28(7)20(26(19,5)13-11-21(24)30)9-8-18-23-29(32,17-16-27(18,28)6)15-12-22(33-23)25(3,4)31/h18-20,22-23,31-32H,8-17H2,1-7H3/t18-,19+,20-,22+,23-,26+,27-,28-,29-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3(CC[C@H](O[C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C(C)(C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Foveolata (Plant) Rel Props:Source_db:cmaup_ingredients