(2R)-2-[(1R)-1-[[(1S,4aS,5R,8aR)-5-[(2S,3S)-3-[[(1S,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid
PubChem CID: 163080410
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 229.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R)-2-[(1R)-1-[[(1S,4aS,5R,8aR)-5-[(2S,3S)-3-[[(1S,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C44H66O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZSKVUYSUBTJNL-OGZXVELKSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.453 |
| Rotatable Bond Count | 22.0 |
| Logd | 3.445 |
| Compound Name | (2R)-2-[(1R)-1-[[(1S,4aS,5R,8aR)-5-[(2S,3S)-3-[[(1S,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3-methoxy-3-oxopropyl]butanedioic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 834.44 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 834.44 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 835.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.3684814 |
| Inchi | InChI=1S/C44H66O15/c1-25-11-13-32-41(3,24-45)15-9-16-42(32,4)30(25)23-58-37(40(54)56-8)28(20-35(48)49)39(53)59-44(6)18-10-17-43(5)29(26(2)12-14-33(43)44)22-57-31(21-36(50)55-7)27(38(51)52)19-34(46)47/h27-33,37,45H,1-2,9-24H2,3-8H3,(H,46,47)(H,48,49)(H,51,52)/t27-,28+,29+,30+,31-,32-,33+,37+,41+,42-,43-,44-/m1/s1 |
| Smiles | C[C@]1(CCC[C@]2([C@@H]1CCC(=C)[C@@H]2CO[C@@H]([C@H](CC(=O)O)C(=O)O[C@@]3(CCC[C@]4([C@@H]3CCC(=C)[C@@H]4CO[C@H](CC(=O)OC)[C@@H](CC(=O)O)C(=O)O)C)C)C(=O)OC)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients