(E,2S)-6-[(1S,3R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-3-ene-1,2-diol
PubChem CID: 5319421
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 835.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E,2S)-6-[(1S,3R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-3-ene-1,2-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Is Pains | False |
| Molecular Formula | C31H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACBZJSPQDSYGEW-OAEJQKEQSA-N |
| Fcsp3 | 0.935483870967742 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (E,2S)-6-[(1S,3R)-6-methoxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-3-ene-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.392 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 472.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.062274800000003 |
| Inchi | InChI=1S/C31H52O3/c1-21(9-8-14-27(4,33)20-32)22-12-15-29(6)24-11-10-23-26(2,3)25(34-7)13-16-30(23)19-31(24,30)18-17-28(22,29)5/h8,14,21-25,32-33H,9-13,15-20H2,1-7H3/b14-8+/t21?,22?,23?,24?,25?,27-,28?,29?,30+,31-/m0/s1 |
| Smiles | CC(C/C=C/[C@@](C)(CO)O)C1CCC2(C1(CC[C@]34C2CCC5[C@]3(C4)CCC(C5(C)C)OC)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients