(1S,6R,11R,12S,15R,16R,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-one
PubChem CID: 162939210
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,6R,11R,12S,15R,16R,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.8 |
| Molecular Formula | C31H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJDONKFPLSVJGI-QUCYXJDXSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -6.441 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.696 |
| Compound Name | (1S,6R,11R,12S,15R,16R,19R,21S)-19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.482181800000002 |
| Inchi | InChI=1S/C31H50O2/c1-27(2)22-11-9-20-19-29(5)16-13-23-28(3,4)26(33-8)15-18-31(23,7)24(29)12-10-21(20)30(22,6)17-14-25(27)32/h9,21-24,26H,10-19H2,1-8H3/t21-,22-,23+,24+,26+,29-,30+,31-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@@]([C@@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)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