(1R,2R,9S,10R,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,16-diol
PubChem CID: 24893490
Connections displayed (default: 10).
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| Topological Polar Surface Area | 58.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2R,9S,10R,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,16-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C27H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XWCNCRAHMRTGCU-COMCJOLMSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.481 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.432 |
| Compound Name | (1R,2R,9S,10R,12R,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,16-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 430.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.237799800000001 |
| Inchi | InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15?,16?,18?,19-,20-,21-,22?,23-,24?,25+,26-,27?/m1/s1 |
| Smiles | CC1CCC2(C(C3C(O2)C[C@H]4[C@@]3([C@@H](C[C@@H]5[C@H]4CC=C6[C@@]5(CCC(C6)O)C)O)C)C)OC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients