[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-16-oxo-4-tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dienyl] hexadecanoate
PubChem CID: 163000791
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-16-oxo-4-tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dienyl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C37H60O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCSGMOVKYISDCD-QUDGWENSSA-N |
| Fcsp3 | 0.8378378378378378 |
| Logs | -5.155 |
| Rotatable Bond Count | 17.0 |
| Logd | 5.229 |
| Compound Name | [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-16-oxo-4-tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dienyl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.439 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.439 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 600.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.779562200000001 |
| Inchi | InChI=1S/C37H60O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(39)43-34-26(3)23-36-22-25(2)20-29-31(35(29,4)5)28(33(36)41)21-27(24-38)32(40)37(34,36)42/h21,23,25,28-29,31-32,34,38,40,42H,6-20,22,24H2,1-5H3/t25-,28+,29-,31+,32-,34+,36-,37+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H](C3)C)CO)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients