(1R,2S,4S,5'R,6R,7S,8R,9R,12S,13S,15S,16S,18R)-9-(hydroxymethyl)-5',7,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
PubChem CID: 163040130
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8R,9R,12S,13S,15S,16S,18R)-9-(hydroxymethyl)-5',7,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C27H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMXUWDAZIDQJJL-HRLOAOGDSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.212 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.232 |
| Compound Name | (1R,2S,4S,5'R,6R,7S,8R,9R,12S,13S,15S,16S,18R)-9-(hydroxymethyl)-5',7,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 448.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.144892800000002 |
| Inchi | InChI=1S/C27H44O5/c1-15-6-9-27(31-13-15)16(2)24-23(32-27)11-20-18-5-4-17-10-21(29)22(30)12-25(17,3)19(18)7-8-26(20,24)14-28/h15-24,28-30H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(C[C@@H]([C@H](C6)O)O)C)CO)C)OC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients