(3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene
PubChem CID: 101280205
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| Topological Polar Surface Area | 18.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 825.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene |
| Prediction Hob | 1.0 |
| Xlogp | 8.6 |
| Molecular Formula | C32H54O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQZGFOPYNPSWQZ-QCZAJXAOSA-N |
| Fcsp3 | 0.9375 |
| Logs | -7.117 |
| Rotatable Bond Count | 2.0 |
| Logd | 6.086 |
| Compound Name | (3S,6R,8R,11R,12S,15S,16R,19R,21R)-8,19-dimethoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 470.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.057448400000002 |
| Inchi | InChI=1S/C32H54O2/c1-28(2)23-12-10-21-20-30(5)17-14-24-29(3,4)27(34-9)16-19-32(24,7)25(30)13-11-22(21)31(23,6)18-15-26(28)33-8/h10,22-27H,11-20H2,1-9H3/t22-,23-,24-,25-,26+,27+,30-,31+,32-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC)C)C2)(CC[C@H](C3(C)C)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapindus Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients