(3S,6S,11S,12S,15R,16S,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene
PubChem CID: 162985011
Connections displayed (default: 10).
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,6S,11S,12S,15R,16S,21R)-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 | 10.6 |
| Molecular Formula | C30H50 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIALLGCBSYYMNQ-VLPBYGPUSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.928 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.999 |
| Compound Name | (3S,6S,11S,12S,15R,16S,21R)-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 | 410.391 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.391 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 410.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.064526 |
| Inchi | InChI=1S/C30H50/c1-26(2)15-8-17-29(6)22-11-13-25-28(5,20-21(22)10-12-23(26)29)19-14-24-27(3,4)16-9-18-30(24,25)7/h10,22-25H,8-9,11-20H2,1-7H3/t22-,23-,24+,25+,28+,29-,30+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4C(=CC[C@H]5[C@@]4(CCCC5(C)C)C)C2)(CCCC3(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients