(2R,5S,8R,11S,14R,18S,20S,22S)-18-hydroxy-2,5,8,11,14,19,19-heptamethyl-21-oxahexacyclo[12.9.0.02,11.05,10.015,20.020,22]tricosane-8-carboxylic acid
PubChem CID: 5322144
Connections displayed (default: 10).
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| Topological Polar Surface Area | 70.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 929.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,5S,8R,11S,14R,18S,20S,22S)-18-hydroxy-2,5,8,11,14,19,19-heptamethyl-21-oxahexacyclo[12.9.0.02,11.05,10.015,20.020,22]tricosane-8-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICXWWEDNOSYVIP-SJCVZBIZSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -4.616 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.844 |
| Compound Name | (2R,5S,8R,11S,14R,18S,20S,22S)-18-hydroxy-2,5,8,11,14,19,19-heptamethyl-21-oxahexacyclo[12.9.0.02,11.05,10.015,20.020,22]tricosane-8-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.121102000000001 |
| Inchi | InChI=1S/C30H48O4/c1-24(2)21(31)9-8-18-27(5)13-15-29(7)20-17-26(4,23(32)33)11-10-25(20,3)12-14-28(29,6)19(27)16-22-30(18,24)34-22/h18-22,31H,8-17H2,1-7H3,(H,32,33)/t18?,19?,20?,21-,22-,25+,26+,27-,28+,29-,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@](CC1[C@@]3(CC[C@]4(C5CC[C@@H](C([C@]56[C@@H](O6)CC4[C@]3(CC2)C)(C)C)O)C)C)(C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients