(6S,8S,10S,12R,19S,20S)-10-hydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-en-18-one
PubChem CID: 5320572
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | OKSYGNZRHZRPCI-QRXDSTQESA-N |
| Fcsp3 | 0.8636363636363636 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Compound Name | (6S,8S,10S,12R,19S,20S)-10-hydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-en-18-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (6S,8S,10S,12R,19S,20S)-10-hydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-en-18-one |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.971450400000001 |
| Inchi | InChI=1S/C22H32O6/c1-10-6-14(25-5)20(24)22(4)12(10)7-15-21(3)13(8-16(23)28-15)11(2)17-18(19(21)22)27-9-26-17/h6,10-13,15-19,23H,7-9H2,1-5H3/t10?,11?,12?,13-,15+,16-,17-,18?,19?,21+,22-/m0/s1 |
| Smiles | CC1C=C(C(=O)[C@]2(C1C[C@@H]3[C@@]4(C2C5[C@H](C([C@@H]4C[C@H](O3)O)C)OCO5)C)C)OC |
| Xlogp | 2.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H32O6 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients