(1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-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: 101293636
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| Compound Synonyms | CHEMBL3740065, dihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-[(1E,3E)-tetradeca-1,3-dienyl][?]one |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-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 | 6.3 |
| Molecular Formula | C35H50O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUTWSWVTCRFNFW-YDNPDWLLSA-N |
| Fcsp3 | 0.7428571428571429 |
| Logs | -3.813 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.152 |
| Compound Name | (1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-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 | 598.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.351 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 598.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.644517400000003 |
| Inchi | InChI=1S/C35H50O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-33-41-28-26-29-32(21-36,40-29)30(38)34(39)25(19-23(4)27(34)37)35(26,43-33)24(5)20-31(28,42-33)22(2)3/h15-19,24-26,28-30,36,38-39H,2,6-14,20-21H2,1,3-5H3/b16-15+,18-17+/t24-,25-,26-,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[C@@]3(O2)C(=C)C)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