[(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate
PubChem CID: 127040506
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| Compound Synonyms | CHEMBL3740095 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C37H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATEJNOOTFRNGFH-FWGDLPMHSA-N |
| Fcsp3 | 0.7297297297297297 |
| Logs | -2.614 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.684 |
| Compound Name | [(1R,2S,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-14,16-dimethyl-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 666.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.0157368000000035 |
| Inchi | InChI=1S/C37H46O11/c1-20(2)33-17-23(18-42-29(39)22-14-10-8-11-15-22)36-25-27(33)44-35(47-33,48-36)16-12-7-5-6-9-13-21(3)24-26(36)37(31(41)45-32(24,4)46-37)30(40)34(19-38)28(25)43-34/h8,10-11,14-15,21,23-28,30,38,40H,1,5-7,9,12-13,16-19H2,2-4H3/t21-,23-,24+,25+,26-,27+,28-,30+,32-,33+,34-,35?,36+,37-/m0/s1 |
| Smiles | C[C@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]78[C@@H]([C@@H]1[C@](O7)(OC8=O)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)COC(=O)C9=CC=CC=C9)O)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients