(2S)-2-[(1R)-1-[[(1S,4aR,5R,8aS)-5-[[(2S,3R)-3-[[(1S,4aR,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]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid
PubChem CID: 15729353
Connections displayed (default: 10).
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| 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 | (2S)-2-[(1R)-1-[[(1S,4aR,5R,8aS)-5-[[(2S,3R)-3-[[(1S,4aR,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]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]butanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C44H66O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNUPKVYJKLCMKD-UOXLEDAOSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.899 |
| Rotatable Bond Count | 22.0 |
| Logd | 2.434 |
| Compound Name | (2S)-2-[(1R)-1-[[(1S,4aR,5R,8aS)-5-[[(2S,3R)-3-[[(1S,4aR,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]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-methoxy-2-oxoethyl]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 | -6.8976814000000015 |
| Inchi | InChI=1S/C44H66O15/c1-25-11-13-31-41(3,23-45)15-9-17-43(31,5)29(25)22-58-36(40(54)56-8)28(20-34(48)49)38(52)59-24-42(4)16-10-18-44(6)30(26(2)12-14-32(42)44)21-57-35(39(53)55-7)27(37(50)51)19-33(46)47/h27-32,35-36,45H,1-2,9-24H2,3-8H3,(H,46,47)(H,48,49)(H,50,51)/t27-,28-,29-,30-,31-,32-,35+,36+,41-,42-,43+,44+/m0/s1 |
| Smiles | C[C@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2CO[C@H]([C@H](CC(=O)O)C(=O)OC[C@@]3(CCC[C@]4([C@H]3CCC(=C)[C@@H]4CO[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)OC)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