(9S,13R,16R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
PubChem CID: 5318775
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (9S,13R,16R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C27H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSDHOXTXGGJBPB-SKCJSLLKSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -4.639 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.876 |
| Compound Name | (9S,13R,16R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 444.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.505494400000002 |
| Inchi | InChI=1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h5,14-15,17-22,24,28-29H,6-13H2,1-4H3/t14?,15?,17?,18?,19?,20-,21?,22?,24?,25+,26-,27?/m1/s1 |
| Smiles | CC1CCC2(C(C3C(O2)CC4[C@@]3(C(=O)CC5C4CC=C6[C@@]5(CC([C@@H](C6)O)O)C)C)C)OC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kalopanax Septemlobus (Plant) Rel Props:Source_db:cmaup_ingredients