(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7,17-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-[(1E,3E)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
PubChem CID: 127040504
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| Compound Synonyms | CHEMBL3742393, trihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-[(1E,3E)-tetradeca-1,3-dienyl][?]one |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7,17-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-[(1E,3E)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C35H50O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFVMKINXNSHTJZ-ZZAXZDSLSA-N |
| Fcsp3 | 0.7428571428571429 |
| Logs | -3.626 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.548 |
| Compound Name | (1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7,17-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-[(1E,3E)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.345 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 614.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.132611200000003 |
| Inchi | InChI=1S/C35H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-32-42-29-25-28-31(20-36,41-28)30(39)33(40)24(19-22(4)26(33)37)35(25,44-32)23(5)27(38)34(29,43-32)21(2)3/h15-19,23-25,27-30,36,38-40H,2,6-14,20H2,1,3-5H3/b16-15+,18-17+/t23-,24-,25+,27-,28+,29-,30-,31+,32?,33-,34+,35+/m1/s1 |
| Smiles | CCCCCCCCCC/C=C/C=C/C12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)O)C)C=C(C6=O)C)O)O)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients