[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate
PubChem CID: 54758525
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEBI:69357, Q27137696 |
|---|---|
| Topological Polar Surface Area | 88.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Is Pains | False |
| Molecular Formula | C35H56O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEZNRZJCVJRZHO-YPEKPQOMSA-N |
| Fcsp3 | 0.9714285714285714 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.408 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 572.408 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 572.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.449627400000002 |
| Inchi | InChI=1S/C35H56O6/c1-19(2)15-27(37)40-26-11-12-32(7)23-10-13-34-18-35(34,33(23,8)25(36)17-24(32)30(26,3)4)14-9-21(34)20-16-22(39-29(20)38)28-31(5,6)41-28/h19-26,28-29,36,38H,9-18H2,1-8H3/t20-,21-,22+,23+,24-,25+,26+,28-,29?,32+,33-,34+,35+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@]45C[C@@]4([C@@]3([C@@H](C[C@H]2C1(C)C)O)C)CC[C@H]5[C@@H]6C[C@@H](OC6O)[C@H]7C(O7)(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Source_db:cmaup_ingredients