(14R,16R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol
PubChem CID: 5318638
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 | 773.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (14R,16R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C27H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRIGWQMDPBPSHA-XYPZPTALSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.793 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.97 |
| Compound Name | (14R,16R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol |
| 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 | -5.324292800000002 |
| Inchi | InChI=1S/C27H44O5/c1-15-23-21(32-27(15)10-9-24(2,30)14-31-27)13-20-18-6-5-16-11-17(28)12-22(29)26(16,4)19(18)7-8-25(20,23)3/h15-23,28-30H,5-14H2,1-4H3/t15?,16?,17-,18?,19?,20?,21?,22-,23?,24?,25?,26?,27?/m1/s1 |
| Smiles | CC1C2C(CC3C2(CCC4C3CCC5C4([C@@H](C[C@@H](C5)O)O)C)C)OC16CCC(CO6)(C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Reineckea Carnea (Plant) Rel Props:Source_db:cmaup_ingredients