Moluccensin S
PubChem CID: 60200531
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | MOLUCCENSIN S, ((1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-((1R)-1-hydroxy-2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo(11.3.1.02,11.05,10)heptadec-10-en-14-yl) 2-methylbutanoate, [(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbutanoate, CHEMBL2272736 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,5R,6R,13R,14S,16S)-6-(furan-3-yl)-13-hydroxy-16-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C32H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOUVWJCMMFDGES-KMEHVBPESA-N |
| Fcsp3 | 0.6875 |
| Logs | -3.963 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.361 |
| Compound Name | Moluccensin S |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 586.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.85819883809524 |
| Inchi | InChI=1S/C32H42O10/c1-8-16(2)25(35)42-28-29(3,4)23(22(34)26(36)39-7)31(6)19-9-11-30(5)20(18(19)14-32(28,38)27(31)37)13-21(33)41-24(30)17-10-12-40-15-17/h10,12,15-16,19,22-24,28,34,38H,8-9,11,13-14H2,1-7H3/t16?,19-,22+,23-,24-,28-,30+,31+,32-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@@]2(CC3=C4CC(=O)O[C@H]([C@@]4(CC[C@@H]3[C@@](C2=O)([C@H](C1(C)C)[C@H](C(=O)OC)O)C)C)C5=COC=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Moluccensis (Plant) Rel Props:Source_db:cmaup_ingredients