(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 24883703
Connections displayed (default: 10).
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| Topological Polar Surface Area | 217.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C40H68O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHMGCJXHLUVQOY-BUVQCCETSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.753 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.688 |
| Compound Name | (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(16S,18R)-3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 772.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 772.461 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 773.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.919114000000005 |
| Inchi | InChI=1S/C40H68O14/c1-18(2)9-14-40(49-6)19(3)26-34(54-40)30(45)27-22-8-7-20-15-21(10-12-38(20,4)23(22)11-13-39(26,27)5)50-37-35(32(47)29(44)25(17-42)52-37)53-36-33(48)31(46)28(43)24(16-41)51-36/h18-37,41-48H,7-17H2,1-6H3/t19?,20-,21+,22?,23?,24-,25-,26?,27?,28+,29-,30?,31+,32+,33-,34?,35-,36+,37-,38?,39?,40?/m1/s1 |
| Smiles | CC1C2C(C(C3C2(CCC4C3CC[C@H]5C4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients