(3R,4R)-4-[[(1S,4aS,5R,8aS)-5-[[(2R,3R)-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]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
PubChem CID: 162870501
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| Topological Polar Surface Area | 218.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3R,4R)-4-[[(1S,4aS,5R,8aS)-5-[[(2R,3R)-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]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C45H68O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCFMECNNYYMDRS-IKZIVLQMSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -5.4 |
| Rotatable Bond Count | 23.0 |
| Logd | 5.136 |
| Compound Name | (3R,4R)-4-[[(1S,4aS,5R,8aS)-5-[[(2R,3R)-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]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 848.456 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 848.456 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 849.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.126548800000001 |
| Inchi | InChI=1S/C45H68O15/c1-26-12-14-32-42(3,24-46)16-10-18-44(32,5)30(26)22-59-37(41(54)57-9)29(21-35(49)50)39(52)60-25-43(4)17-11-19-45(6)31(27(2)13-15-33(43)45)23-58-36(40(53)56-8)28(20-34(47)48)38(51)55-7/h28-33,36-37,46H,1-2,10-25H2,3-9H3,(H,47,48)(H,49,50)/t28-,29-,30+,31+,32-,33-,36-,37-,42+,43+,44-,45-/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)OC[C@@]3(CCC[C@]4([C@@H]3CCC(=C)[C@@H]4CO[C@H]([C@@H](CC(=O)O)C(=O)OC)C(=O)OC)C)C)C(=O)OC)C)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients