(5S,7R,10S,11R,15R,17S)-7,15-dihydroxy-2,10,11,20,21-pentamethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),3(8),13,19-tetraen-9-one
PubChem CID: 101727394
Connections displayed (default: 10).
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| Topological Polar Surface Area | 131.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (5S,7R,10S,11R,15R,17S)-7,15-dihydroxy-2,10,11,20,21-pentamethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),3(8),13,19-tetraen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C35H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBOJMAVDKNXHBU-YIBOUZAVSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.483 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.729 |
| Compound Name | (5S,7R,10S,11R,15R,17S)-7,15-dihydroxy-2,10,11,20,21-pentamethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),3(8),13,19-tetraen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 632.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.001269617391307 |
| Inchi | InChI=1S/C35H36O11/c1-39-30-26-28(25-21(37)17-22(18-12-8-6-9-13-18)44-29(25)31(30)40-2)46-35(43-5)33(41-3)27(38)24-20(36)16-23(19-14-10-7-11-15-19)45-32(24)34(26,35)42-4/h6-15,20-23,33,36-37H,16-17H2,1-5H3/t20-,21-,22+,23+,33+,34?,35-/m1/s1 |
| Smiles | CO[C@H]1C(=O)C2=C(C3([C@@]1(OC4=C5[C@@H](C[C@H](OC5=C(C(=C43)OC)OC)C6=CC=CC=C6)O)OC)OC)O[C@@H](C[C@H]2O)C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calycopteris Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients