(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-4-(2-propan-2-yloxiran-2-yl)butan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
PubChem CID: 118723457
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| Compound Synonyms | CHEMBL3359354 |
|---|---|
| Topological Polar Surface Area | 32.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-4-(2-propan-2-yloxiran-2-yl)butan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Is Pains | False |
| Molecular Formula | C31H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSNXVLUSGAZGJK-ZWZRWJRUSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-4-(2-propan-2-yloxiran-2-yl)butan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.397 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 456.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.904781000000002 |
| Inchi | InChI=1S/C31H52O2/c1-20(2)31(19-33-31)15-10-21(3)22-11-13-28(7)24-9-8-23-26(4,5)25(32)12-14-29(23)18-30(24,29)17-16-27(22,28)6/h20-25,32H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+,31?/m1/s1 |
| Smiles | C[C@H](CCC1(CO1)C(C)C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients