(3S,4R)-4-[[(1S,4aR,5R,8aS)-5-[[(2S,3R)-3-[[(1S,4aS,8aS)-5,5,8a-trimethyl-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: 15729349
Connections displayed (default: 10).
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| Topological Polar Surface Area | 198.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,4R)-4-[[(1S,4aR,5R,8aS)-5-[[(2S,3R)-3-[[(1S,4aS,8aS)-5,5,8a-trimethyl-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 | 7.0 |
| Molecular Formula | C45H68O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWMFUDUBPHDHAX-ZZZWBVOOSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.972 |
| Rotatable Bond Count | 22.0 |
| Logd | 3.948 |
| Compound Name | (3S,4R)-4-[[(1S,4aR,5R,8aS)-5-[[(2S,3R)-3-[[(1S,4aS,8aS)-5,5,8a-trimethyl-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 | 832.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 832.461 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 833.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.975355000000002 |
| Inchi | InChI=1S/C45H68O14/c1-26-13-15-32-42(3,4)17-11-19-44(32,6)30(26)23-58-37(41(53)56-10)29(22-35(48)49)39(51)59-25-43(5)18-12-20-45(7)31(27(2)14-16-33(43)45)24-57-36(40(52)55-9)28(21-34(46)47)38(50)54-8/h28-33,36-37H,1-2,11-25H2,3-10H3,(H,46,47)(H,48,49)/t28-,29-,30-,31-,32-,33-,36+,37+,43-,44+,45+/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(=O)OC)C)COC(=O)[C@@H](CC(=O)O)[C@H](C(=O)OC)OC[C@H]3C(=C)CC[C@@H]4[C@@]3(CCCC4(C)C)C |
| 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