(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-1,8,19-triol
PubChem CID: 101528287
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3586205, BDBM50092538 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-1,8,19-triol |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C30H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLPHPSBSZGKMLY-WCHXXFKISA-N |
| Fcsp3 | 1.0 |
| Logs | -4.529 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.838 |
| Compound Name | (1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-1,8,19-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 460.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.043606600000002 |
| Inchi | InChI=1S/C30H52O3/c1-25(2)19-10-14-27(5)18-30(33)17-11-20-26(3,4)24(32)13-16-29(20,7)22(30)9-8-21(27)28(19,6)15-12-23(25)31/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21-,22+,23-,24-,27-,28-,29-,30-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@@]4(C2)O)(C)C)O)C)(CC[C@@H](C3(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients