(14R,16S,17S,18R)-5',7,9,13-tetramethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16,17-triol
PubChem CID: 6324955
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (14R,16S,17S,18R)-5',7,9,13-tetramethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16,17-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C32H52O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNEISODNEJVCQF-PPBWGEJSSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.943 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.794 |
| Compound Name | (14R,16S,17S,18R)-5',7,9,13-tetramethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16,17-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.356 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 596.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.409599600000003 |
| Inchi | InChI=1S/C32H52O10/c1-15-5-10-32(40-13-15)16(2)24-22(41-32)11-19-17-6-9-31(42-28-26(37)25(36)21(34)14-39-28)27(38)20(33)12-23(35)30(31,4)18(17)7-8-29(19,24)3/h15-28,33-38H,5-14H2,1-4H3/t15?,16?,17?,18?,19?,20-,21+,22?,23+,24?,25-,26+,27-,28-,29?,30?,31-,32?/m0/s1 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC[C@]6(C5([C@@H](C[C@@H]([C@@H]6O)O)O)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)OC1 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients