(2R,3R,4S,5S,6R)-2-[(14R,16S,17S)-14,17-dihydroxy-5',7,9,13-tetramethyl-18-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11968499
Connections displayed (default: 10).
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| Topological Polar Surface Area | 237.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(14R,16S,17S)-14,17-dihydroxy-5',7,9,13-tetramethyl-18-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C38H62O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTBJYOOHMFWKMY-FUAAWXIXSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.303 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.097 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(14R,16S,17S)-14,17-dihydroxy-5',7,9,13-tetramethyl-18-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 758.409 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 758.409 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 758.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2088738000000046 |
| Inchi | InChI=1S/C38H62O15/c1-16-5-10-38(49-14-16)17(2)26-22(52-38)11-20-18-6-9-37(53-33-30(45)27(42)21(40)15-48-33)32(47)23(50-34-31(46)29(44)28(43)24(13-39)51-34)12-25(41)36(37,4)19(18)7-8-35(20,26)3/h16-34,39-47H,5-15H2,1-4H3/t16?,17?,18?,19?,20?,21-,22?,23-,24+,25+,26?,27-,28+,29-,30+,31+,32-,33+,34+,35?,36?,37?,38?/m0/s1 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6(C5([C@@H](C[C@@H]([C@@H]6O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)O[C@@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)C)OC1 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients